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I am a Principal Researcher (permanent) and Vice-Coordinator of the Theoretical and Computational Physics group at the I3N Associated Laboratory, Department of Physics, University of Aveiro. I am responsible for a research line ("Ab-Initio Materials Modeling"), the core of my work involves training and supervision, project design and coordination, research consulting, management and other institutional roles, and of course doing research. I was awarded a PhD in Physics by the University of Exeter (UK) in January 2002. Since then, I have been working at the I3N and Department of Physics of the University of Aveiro. I started as a Postdoc, by joining the Theoretical and Computational Physics group to investigate the electronics of defects in group-IV semiconductors. I visited several groups in Europe, initiating what would become a far-reaching network of collaborations, from several backgrounds and generations. By 2004, I was hired as Professor Auxiliar (30% dedication). From that experience I could further develop my teaching and communication skills. I was involved mainly on first-year disciplines like Classical Mechanics and Computational Methods in Science and Engineering. In 2008, I was awarded a 'Ciência-2007' FCT grant, being hired by the I3N (University of Aveiro) as full-time 'Assistant Researcher'. At that time, I was already a fully independent scientist, with a decisive contribution to the maintenance of a shared computational facility, as well as freedom to establish an independent research agenda. Other major contracts awarded include an 'Investigador-FCT' (IF) in 2014 and a 'Scientific Employment Stimulus' grant (CEEC) in 2019 to investigate several problems in silicon optoelectronics by means of first-principles calculations. The last few years have been particularly rewarding in terms of opportunities and output. Besides consolidating my research independence, now as a permanent Principal Researcher at the University of Aveiro, I have been able to build on scientific leadership as well. I am (co-)author of nearly 200 publications (h-index=29), 52% of which are published in the best 25% journals of my specialty (Scopus). Among the most important achievements, I would single out the respect and esteem of my peers for my work. This is demonstrated, for instance, by citations (more than 3000) or by the many invited talks on the most prestigious conferences on the field. I also would like to highlight the privilege that has been to supervise many talented young researchers, including postdocs from respected Universities and groups world-wide. My work has also been recognized locally. I was elected Vice-Coordinator of the Theoretical and Computational Group (I3N). Previous management roles include: Elected member of the Advising Restricted Committee of the Department of Physics at the University of Aveiro, or elected member of the Scientific Council of the University of Aveiro, and in that body I was appointed a Commissioner for Research and Development. I have been investigating bulk solids, surfaces and nanostructures by means of first-principles atomistic modeling techniques, classical molecular dynamics and many-body perturbation methods. I have a long and established experience on high-performance computing, which dates back from the years of my PhD studies (late 1990s), when the Crays T3D and T3E were among the world's most powerful machines. I also participated in the team responsible for the design and maintenance of local HPC facilities (fast-interconnected Xeon Clusters) at the University of Aveiro. I have been establishing links with many experimental and theoretical groups (ex. from Oslo, Lund, Lulea, Manchester, London, Paris, Aarhus, ...). Many of these still result in joint publications and activities with help of national and international funds.
Identificação

Identificação pessoal

Nome completo
José Pedro de Abreu Coutinho

Nomes de citação

  • Coutinho, José

Identificadores de autor

Ciência ID
841A-B7F5-502F
ORCID iD
0000-0003-0280-366X
Scopus Author Id
8659284500

Moradas

  • Department of Physics, University of Aveiro, Campus Santiago, 3810-193, Aveiro, Aveiro, Portugal (Profissional)

Websites

Domínios de atuação

  • Ciências Exatas - Física - Física da Matéria Condensada

Idiomas

Idioma Conversação Leitura Escrita Compreensão Peer-review
Inglês Utilizador proficiente (C1) Utilizador proficiente (C1) Utilizador proficiente (C1) Utilizador proficiente (C1) Utilizador proficiente (C1)
Português Utilizador proficiente (C1) Utilizador proficiente (C1) Utilizador proficiente (C1) Utilizador proficiente (C1) Utilizador proficiente (C1)
Formação
Grau Classificação
2002/01/14
Concluído
PhD in Physics (Doutoramento)
University of Exeter, Reino Unido
"Oxygen related point defects in silicon and germanium" (TESE/DISSERTAÇÃO)
not applicable
1998/07/14
Concluído
Licenciatura em Engenharia Física (Licenciatura)
Universidade de Aveiro, Portugal
"Cálculo das curvas de dispersão de fonões no nitreto de gálio" (TESE/DISSERTAÇÃO)
14 marks
Percurso profissional

Ciência

Categoria Profissional
Instituição de acolhimento
Empregador
2014/01/01 - Atual Investigador principal (carreira) (Investigação) Universidade de Aveiro, Portugal
Instituto de Nanoestruturas Nanomodelação e Nanofabricação, Portugal
2008/01/01 - 2013/12/31 Investigador Auxiliar (carreira) (Investigação) Universidade de Aveiro, Portugal
2002/01/01 - 2007/12/31 Pós-doutorado (Investigação) Universidade de Aveiro, Portugal

Docência no Ensino Superior

Categoria Profissional
Instituição de acolhimento
Empregador
2004/01/01 - 2007/12/31 Professor Auxiliar Convidado (Docente Universitário) Universidade de Aveiro, Portugal
Projetos

Bolsa

Designação Financiadores
2014/01/01 - 2018/12/31 First-principles calculations of charge-transfer effects in nanostructures
IF/01095/2013
Investigador responsável
Universidade de Aveiro, Portugal
Fundação para a Ciência e a Tecnologia
Concluído
2010/01 - 2012/12 Silicon Nano-Tune: Dopant-surface interactions in silicon nanoclusters
FP7-PEOPLE-2009-IEF-252239
Orientador
Research Executive Agency
2007/07 - 2010/12 Ternary and quaternary nitride alloys for lattice matched heterostructures: Novel materials for high efficiency field effect transistors and optoelectronic devices
Investigador
Fundação para a Ciência e a Tecnologia, I.P.

Projeto

Designação Financiadores
2022 - Atual Whys, Hows and Remedies of Light and elevated Temperature Induced Degradation of solar silicon
2021/09643/CPCA
Investigador responsável
Universidade de Aveiro, Portugal

Instituto de Nanoestruturas Nanomodelação e Nanofabricação, Portugal
Fundação para a Ciência e a Tecnologia
Em curso
2020 - 2025 CEEC-grant: First-principles defect engineering for power generation, security and bio-electronics
CEECIND/01864/2018
Investigador responsável
Universidade de Aveiro, Portugal
Fundação para a Ciência e a Tecnologia
Em curso
2019/09/20 - 2022/09/19 E-SiCure2 – Enhancing security at borders and ports
SPS MYP G5674
Investigador responsável
Universidade de Aveiro, Portugal

Instituto de Nanoestruturas Nanomodelação e Nanofabricação, Portugal
NATO
Em curso
2021/01 - 2021/06 Modelling radiation-induced defect engineering in silicon carbide: from quantum computing to radiation detection
CPCA/A0/7277/2020
Investigador responsável
Fundação para a Ciência e a Tecnologia
2016/10 - 2019/10 E-SiCure: Engineering silicon carbide for enhanced borders and ports security
SPS 985215
Investigador responsável
Universidade de Aveiro, Portugal
NATO
Concluído
2013/06 - 2015/05 First-principles modeling of new routes for metal passivation in Si solar cells: upgrading conversion efficiency
Investigador responsável
Universidade de Aveiro, Portugal
Fundação para a Ciência e a Tecnologia, I.P.
Concluído
2011/08 - 2015/02 Core-shell and core-host interactions in functional silicon-nanoparticles
Investigador
Universidade de Aveiro, Portugal
Fundação para a Ciência e a Tecnologia, I.P.
Concluído
2011/02/01 - 2014/07/31 Cu2ZnSnS,Se4, uma Nova Camada Absorvente sem In para Células Solares de Filme Fino
PTDC/CTM-MET/113486/2009
Universidade NOVA de Lisboa Faculdade de Ciências e Tecnologia, Portugal

Instituto de Nanoestruturas Nanomodelação e Nanofabricação, Portugal

Universidade de Aveiro, Portugal
Fundação para a Ciência e a Tecnologia
Concluído
2011/02 - 2014/07 Cu2ZnSn(S,Se)4, a Novel In Free Absorber for Thin Film Solar Cells
Investigador
Fundação para a Ciência e a Tecnologia, I.P.
2010/01 - 2012/12 Elimination of Efficiency Degradation Mechanisms in Silicon Photovoltaic Solar Cells
EP/H019987/1
Investigador
Engineering and Physical Sciences Research Council
2005/10 - 2006/12 DeCsI - Degradation of CsI RICH detectors
Investigador
Universidade de Aveiro, Portugal
Fundação para a Ciência e a Tecnologia, I.P.
Concluído
Produções

Publicações

Artigo em conferência
  1. Tarek O. Abdul Fattah; Vladimir P. Markevich; Joyce Ann De Guzman; José Coutinho; Nikolay V. Abrosimov; Jeff Binns; Iain Crowe; Matthew P. Halsall; Anthony R. Peaker. "Deep-level defects in Ga-doped silicon crystals". 2023.
    10.1063/5.0140826
  2. Coutinho, José. "Defect Reactions Responsible for Boron-Oxygen Degradation in Crystalline Silicon Photovoltaics". 2020.
    10.4229/EUPVSEC20202020-2AO.5.2
  3. Radulovic, V; K. Ambrozic; Snoj, L.; Capan, I.; Brodar, T.; Eres, Z.; Pastuovic, Z.; et al. "E-SiCure Collaboration Project: Silicon Carbide Material Studies And Detector Prototype Testing At The JSI Triga Reactor". Trabalho apresentado em 27th International Conference Nuclear Energy for New Europe, Portoroz, 2018.
    Publicado
  4. Markevich, V. P.; Contreras, M. Vaqueiro; Mullins, J.; Halsall, M.; Hamilton, B.; Murin, L. I.; Falster, R.; et al. "Recombination centers resulting from reactions of hydrogen and oxygen in n-type Czochralski silicon". 2016.
    10.1109/PVSC.2016.7749689
  5. Khirunenko, L.; Pomozov, Yu.; Sosnin, M.; Torres, V.J.B.; Coutinho, J.; Jones, R.; Abrosimov, N.V.; Riemann, H.; Briddon, P.R.. "Local vibrations of substitutional carbon in SiGe alloys". Trabalho apresentado em 3rd International Materials Symposium and 12th Portuguese Materials Society Meeting 2005, Aveiro, 2005.
    Publicado
  6. Filhol, J.-S.; Petit, S.; Jones, R.; Hourahine, B.; Frauenheim, Th.; Overhof, H.; Coutinho, J.; et al. "Structure and electrical activity of rare-earth dopants in selected III-Vs". Trabalho apresentado em GaN and Related Alloys, Boston, 2003.
    Publicado
Artigo em revista
  1. José Coutinho; Diana Gomes; Vitor J. B. Torres; Tarek O. Abdul Fattah; Vladimir P. Markevich; Anthony R. Peaker. "Hydrogen Reactions with Dopants and Impurities in Solar Silicon from First Principles". Solar RRL (2023): https://doi.org/10.1002/solr.202300639.
    10.1002/solr.202300639
  2. Tarek O. Abdul Fattah; Vladimir P. Markevich; Diana Gomes; José Coutinho; Nikolay V. Abrosimov; Ian D. Hawkins; Matthew P. Halsall; Anthony R. Peaker. "Interactions of hydrogen atoms with boron and gallium in silicon crystals co-doped with phosphorus and acceptors". Solar Energy Materials and Solar Cells (2023): http://dx.doi.org/10.1016/j.solmat.2023.112447.
    10.1016/j.solmat.2023.112447
  3. José Coutinho; Diana Gomes; Vitor J. B. Torres; Tarek O. Abdul Fattah; Vladimir P. Markevich; Anthony R. Peaker. "Theory of reactions between hydrogen and group-III acceptors in silicon". Physical Review B (2023): https://doi.org/10.1103/PhysRevB.108.014111.
    10.1103/PhysRevB.108.014111
  4. R. A. Zhachuk; A. V. Latyshev; J. Coutinho. "Impact of strain and surface reconstruction on long-range diffusion of Ge atoms on Ge(111) surface". Physical Review B (2023): https://doi.org/10.1103/PhysRevB.107.245305.
    10.1103/PhysRevB.107.245305
  5. Vitor J. B. Torres; Ivana Capan; José Coutinho. "Theory of shallow and deep boron defects in 4H -SiC". Physical Review B (2022): https://doi.org/10.1103/PhysRevB.106.224112.
    10.1103/PhysRevB.106.224112
  6. J. Coutinho; Tarek Omar Abdul Fattah; Vladimir P. Markevich; Joyce Ann T. De Guzman; José Coutinho; Stanislau B. Lastovskii; Ian D. Hawkins; et al. "Interactions of Hydrogen Atoms with Acceptor–Dioxygen Complexes in Czochralski-Grown Silicon". physica status solidi (a) 219 17 (2022): 2200176-2200176. http://dx.doi.org/10.1002/pssa.202200176.
    10.1002/pssa.202200176
  7. R. A. Zhachuk; J. Coutinho. "Crucial role of vibrational entropy in the Si(111)-7×7 surface structure stability". Physical Review B (2022): https://doi.org/10.1103/PhysRevB.105.245306.
    10.1103/PhysRevB.105.245306
  8. Diana Gomes; Vladimir P. Markevich; Anthony R. Peaker; José Coutinho. "Dynamics of Hydrogen in Silicon at Finite Temperatures from First Principles". physica status solidi (b) (2022): https://doi.org/10.1002/pssb.202100670.
    10.1002/pssb.202100670
  9. R. A. Zhachuk; J. Coutinho. "Comment on "Experimental Evidence for a New Two-Dimensional Honeycomb Phase of Silicon: A Missing Link in the Chemistry and Physics of Silicon Surfaces?"". The Journal of Physical Chemistry C (2021): https://doi.org/10.1021/acs.jpcc.1c04561.
    10.1021/acs.jpcc.1c04561
  10. Joyce Ann T. de Guzman; Vladimir P. Markevich; Ian D. Hawkins; José Coutinho; Hussein M. Ayedh; Jeff Binns; Nikolay V. Abrosimov; et al. "Acceptor-oxygen defects in silicon: The electronic properties of centers formed by boron, gallium, indium, and aluminum interactions with the oxygen dimer". Journal of Applied Physics (2021): https://doi.org/10.1063/5.0076980.
    10.1063/5.0076980
  11. Leon Avakyan; Ekaterina Paramonova; Vladimir Bystrov; José Coutinho; Sandrine Gomes; Guillaume Renaudin. "Iron in Hydroxyapatite: Interstitial or Substitution Sites?". Nanomaterials 11 11 (2021): 2978-2978. https://doi.org/10.3390/nano11112978.
    10.3390/nano11112978
  12. Coutinho, José. "Simulation and Computer Study of Structures and Physical Properties of Hydroxyapatite with Various Defects". Nanomaterials 11 10 (2021): 2752-2752. http://dx.doi.org/10.3390/nano11102752.
    10.3390/nano11102752
  13. I. Capan; T. Brodar; R. Bernat; Ž. Pastuovic; T. Makino; T. Ohshima; J. D. Gouveia; J. Coutinho. "M-center in 4H-SiC: Isothermal DLTS and first principles modeling studies". Journal of Applied Physics (2021): https://doi.org/10.1063/5.0064958.
    10.1063/5.0064958
  14. Coutinho, José. "Electronic Properties and Structure of Boron–Hydrogen Complexes in Crystalline Silicon". Solar RRL (2021): 2100459-2100459. http://dx.doi.org/10.1002/solr.202100459.
    10.1002/solr.202100459
  15. Coutinho, José. "Indium-Doped Silicon for Solar Cells: Light-Induced Degradation and Deep-Level Traps". physica status solidi (a) (2021): 2100108-2100108. http://dx.doi.org/10.1002/pssa.202100108.
    10.1002/pssa.202100108
  16. J. Coutinho; J. D. Gouveia; T. Makino; T. Ohshima; Ž. Pastuovic; L. Bakrac; T. Brodar; I. Capan. "M-center in 4H-SiC is a carbon self-interstitial". Physical Review B (2021): https://doi.org/10.1103/PhysRevB.103.L180102.
    10.1103/PhysRevB.103.L180102
  17. Coutinho, José. "Modeling and physical properties of diphenylalanine peptide nanotubes containing water molecules". Ferroelectrics 574 1 (2021): 78-91. http://dx.doi.org/10.1080/00150193.2021.1888051.
    10.1080/00150193.2021.1888051
  18. Coutinho, José. "Theory of the Thermal Stability of Silicon Vacancies and Interstitials in 4H-SiC". Crystals (2021): https://www.mdpi.com/2073-4352/11/2/167.
    10.3390/cryst11020167
  19. Coutinho, José. "Silicon carbide diodes for neutron detection". Nuclear Instruments and Methods in Physics Research Section A: Accelerators, Spectrometers, Detectors and Associated Equipment 986 (2021): 164793-164793. https://www.sciencedirect.com/science/article/pii/S0168900220311906.
    https://doi.org/10.1016/j.nima.2020.164793
  20. H. M. Ayedh; E. V. Monakhov; J. Coutinho. "Formation and dissociation reactions of complexes involving interstitial carbon and oxygen defects in silicon". Physical Review Materials (2020): https://doi.org/10.1103/PhysRevMaterials.4.064601.
    10.1103/PhysRevMaterials.4.064601
  21. Jose Coutinho; Vladimir P Markevich; Anthony R. Peaker. "Characterisation of negative-U defects in semiconductors". Journal of Physics: Condensed Matter (2020): https://doi.org/10.1088/1361-648X/ab8091.
    10.1088/1361-648X/ab8091
  22. M. E. Bathen; A. Galeckas; J. Coutinho; L. Vines. "Influence of hydrogen implantation on emission from the silicon vacancy in 4H-SiC". Journal of Applied Physics (2020): https://doi.org/10.1063/1.5140659.
    10.1063/1.5140659
  23. Marianne Etzelmüller Bathen; Lasse Vines; José Coutinho. "First-principles calculations of Stark shifts of electronic transitions for defects in semiconductors: the Si vacancy in 4H-SiC". Journal of Physics: Condensed Matter 33 7 (2020): 075502-075502. https://doi.org/10.1088/1361-648X/abc804.
    10.1088/1361-648X/abc804
  24. Coutinho, José. "Synthesis and structural characterization of iron-cementite nanoparticles encapsulated in carbon matrix". Journal of Nanoparticle Research 22 1 (2020): 30. http://dx.doi.org/10.1007/s11051-019-4698-8.
    10.1007/s11051-019-4698-8
  25. Coutinho, José. "Pentamers with interstitial atoms as the building blocks of the Ge(331)-5 × 1 surface". Applied Surface Science 533 (2020): 147507-147507. https://www.sciencedirect.com/science/article/pii/S0169433220322649.
    https://doi.org/10.1016/j.apsusc.2020.147507
  26. Coutinho, José. "E-SiCure Collaboration Project: Silicon Carbide Material Studies and Detector Prototype Testing at the JSI TRIGA Reactor". EPJ Web Conf. 225 (2020): 07007-07007. https://doi.org/10.1051/epjconf/202022507007.
    10.1051/epjconf/202022507007
  27. Coutinho, José. "Piezoelectric, ferroelectric, and optoelectronic phenomena in hydroxyapatite with various defect levels". Ferroelectrics 559 1 (2020): 45-55. https://doi.org/10.1080/00150193.2020.1722005.
    10.1080/00150193.2020.1722005
  28. Coutinho, José. "Structures and Properties of the Self-Assembling Diphenylalanine Peptide Nanotubes Containing Water Molecules: Modeling and Data Analysis". Nanomaterials (2020): https://www.mdpi.com/2079-4991/10/10/1999.
    10.3390/nano10101999
  29. Coutinho, José. "Silicon carbide neutron detector testing at the JSI TRIGA reactor for enhanced border and port security". Nuclear Instruments and Methods in Physics Research Section A: Accelerators, Spectrometers, Detectors and Associated Equipment 972 (2020): 164122-164122. https://www.sciencedirect.com/science/article/pii/S0168900220305246.
    https://doi.org/10.1016/j.nima.2020.164122
  30. M. E. Bathen; A. Galeckas; J. Müting; H. M. Ayedh; U. Grossner; J. Coutinho; Y. K. Frodason; L. Vines. "Electrical charge state identification and control for the silicon vacancy in 4H-SiC". npj Quantum Information (2019): https://doi.org/10.1038/s41534-019-0227-y.
    10.1038/s41534-019-0227-y
  31. Coutinho, José. "Boron–Oxygen Complex Responsible for Light-Induced Degradation in Silicon Photovoltaic Cells: A New Insight into the Problem". physica status solidi (a) 216 17 (2019): 1900315-1900315. http://dx.doi.org/10.1002/pssa.201900315.
    10.1002/pssa.201900315
  32. Coutinho, José. "Anisotropic and plane-selective migration of the carbon vacancy in SiC: Theory and experiment". Physical Review B 100 (2019): 014103-014103. http://dx.doi.org/10.1103/physrevb.100.014103.
    10.1103/physrevb.100.014103
  33. Michelle Vaqueiro-Contreras; Vladimir P. Markevich; José Coutinho; Paulo Santos; Iain F. Crowe; Matthew P. Halsall; Ian Hawkins; et al. "Identification of the mechanism responsible for the boron oxygen light induced degradation in silicon photovoltaic cells". Journal of Applied Physics (2019): https://doi.org/10.1063/1.5091759.
    10.1063/1.5091759
  34. Gouveia, J D; Coutinho, J. "Can we rely on hybrid-DFT energies of solid-state problems with local-DFT geometries?". Electronic Structure 1 1 (2019): 015008. http://dx.doi.org/10.1088/2516-1075/aafc4b.
    10.1088/2516-1075/aafc4b
  35. Bystrov, Vladimir Sergeevich; Avakyan, Leon A.; Paramonova, Ekaterina V.; Coutinho, Jose. "Sub-Band-Gap Absorption Mechanisms Involving Oxygen Vacancies in Hydroxyapatite". The Journal of Physical Chemistry C (2019): http://dx.doi.org/10.1021/acs.jpcc.8b11350.
    No prelo • 10.1021/acs.jpcc.8b11350
  36. Coutinho, José. "Magnification Effects in Scanning Tunneling Microscopy: the Role of Surface Radicals". Journal of Experimental and Theoretical Physics 128 1 (2019): 94-97. http://dx.doi.org/10.1134/s1063776119010060.
    10.1134/s1063776119010060
  37. Capan, Ivana; Brodar, Tomislav; Coutinho, José; Ohshima, Takeshi; Markevich, Vladimir P.; Peaker, Anthony R.. "Acceptor levels of the carbon vacancy in 4H-SiC: Combining Laplace deep level transient spectroscopy with density functional modeling". Journal of Applied Physics 124 24 (2018): 245701. http://dx.doi.org/10.1063/1.5063773.
    10.1063/1.5063773
  38. Coutinho, José. "Laplace DLTS study of deep defects created in neutron-irradiated n-type 4H-SiC". Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms 437 (2018): 27-31. http://dx.doi.org/10.1016/j.nimb.2018.10.030.
    10.1016/j.nimb.2018.10.030
  39. Zhachuk, Ruslan; Coutinho, José; Palotás, Krisztián. "Atomic and electronic structure of the Si(331)-(12 × 1) surface". The Journal of Chemical Physics 149 20 (2018): 204702. http://dx.doi.org/10.1063/1.5048064.
    10.1063/1.5048064
  40. Coutinho, José. "Electronic exchange-correlation, many-body effect issues on first-principles calculations of bulk SiC polytypes". International Journal of Modern Physics B 32 29 (2018): 1850328-1850328. http://dx.doi.org/10.1142/s0217979218503289.
    10.1142/s0217979218503289
  41. Paulo Santos; José Coutinho; Sven Öberg. "First-principles calculations of iron-hydrogen reactions in silicon". Journal of Applied Physics 123 24 (2018): 245703. https://doi.org/10.1063/1.5039647.
    10.1063/1.5039647
  42. Coutinho, José. "Deep Level Defects in 4H-SiC Epitaxial Layers". Materials Science Forum 924 (2018): 225-228. http://dx.doi.org/10.4028/www.scientific.net/msf.924.225.
    10.4028/www.scientific.net/msf.924.225
  43. Vaqueiro-Contreras, M.; Markevich, V. P.; Mullins, J.; Halsall, M. P.; Murin, L. I.; Falster, R.; Binns, J.; Coutinho, J.; Peaker, A. R.. "Lifetime degradation of n-type Czochralski silicon after hydrogenation". Journal of Applied Physics 123 16 (2018): 161415. http://dx.doi.org/10.1063/1.5011351.
    10.1063/1.5011351
  44. Coutinho, José. "Double negatively charged carbon vacancy at the h- and k-sites in 4H-SiC: Combined Laplace-DLTS and DFT study". Journal of Applied Physics 123 16 (2018): 161597-161597. http://dx.doi.org/10.1063/1.5011124.
    10.1063/1.5011124
  45. Coutinho, José. "Tutorial: Junction spectroscopy techniques and deep-level defects in semiconductors". Journal of Applied Physics 123 16 (2018): 161559-161559. http://dx.doi.org/10.1063/1.5011327.
    10.1063/1.5011327
  46. Avakyan, Leon A.; Paramonova, Ekaterina V.; Coutinho, José; Öberg, Sven; Bystrov, Vladimir S.; Bugaev, Lusegen A.. "Optoelectronics and defect levels in hydroxyapatite by first-principles". The Journal of Chemical Physics 148 15 (2018): 154706. http://dx.doi.org/10.1063/1.5025329.
    10.1063/1.5025329
  47. Coutinho, José. "Adsorption of H2, O2, H2O, OH and H on monolayer MoS2". Journal of Physics: Condensed Matter 30 3 (2018): 035003-035003. http://dx.doi.org/10.1088/1361-648x/aaa03f.
    10.1088/1361-648x/aaa03f
  48. Coutinho, José. "Multiscale in modelling and validation for solar photovoltaics". EPJ Photovoltaics 9 (2018): 10-10. http://dx.doi.org/10.1051/epjpv/2018008.
    10.1051/epjpv/2018008
  49. Coutinho, José. "Theory of the carbon vacancy in 4H -SiC: Crystal field and pseudo-Jahn-Teller effects". Physical Review B 96 (2017): 174105-174105. http://dx.doi.org/10.1103/physrevb.96.174105.
    10.1103/physrevb.96.174105
  50. Zhachuk, R.; Coutinho, J.. "Comment on “Different STM images of the superstructure on a clean Si(133)-6 × 2 surface” (JETP Letters 105, 477 (2017))". JETP Letters 106 5 (2017): 346-347. http://dx.doi.org/10.1134/s0021364017170039.
    10.1134/s0021364017170039
  51. Zhachuk, R.; Coutinho, J.; Dolbak, A.; Cherepanov, V.; Voigtländer, B.. "Si(111) strained layers on Ge(111): Evidence for c ( 2×4 ) domains". Physical Review B 96 8 (2017): 085401. http://dx.doi.org/10.1103/physrevb.96.085401.
    10.1103/PhysRevB.96.085401
  52. Vaqueiro-Contreras, M.; Markevich, V. P.; Halsall, M. P.; Peaker, A. R.; Santos, P.; Coutinho, J.; Öberg, S.; et al. "Powerful recombination centers resulting from reactions of hydrogen with carbon-oxygen defects in n-type Czochralski-grown silicon". physica status solidi (RRL) - Rapid Research Letters 11 8 (2017): 1700133. http://dx.doi.org/10.1002/pssr.201700133.
    10.1002/pssr.201700133
  53. Santos, Paulo; Coutinho, José; Öberg, Sven; Vaqueiro-Contreras, Michelle; Markevich, Vladimir P.; Halsall, Matthew P.; Peaker, Anthony R.. "Theory of a carbon-oxygen-hydrogen recombination center in n-type Si". physica status solidi (a) 214 7 (2017): 1700309. http://dx.doi.org/10.1002/pssa.201700309.
    10.1002/pssa.201700309
  54. Mullins, J.; Leonard, S.; Markevich, V. P.; Hawkins, I. D.; Santos, P.; Coutinho, J.; Marinopoulos, A. G.; et al. "Recombination via transition metals in solar silicon: The significance of hydrogen-metal reactions and lattice sites of metal atoms". physica status solidi (a) 214 7 (2017): 1700304. http://dx.doi.org/10.1002/pssa.201700304.
    10.1002/pssa.201700304
  55. Hasni, Leila; Ameri, Mohammed; Bensaid, Djillali; Ameri, Ibrahim; Mesbah, Smain; Al-Douri, Yarub; Coutinho, José. "First-principles Calculations of Structural, Magnetic Electronic and Optical Properties of Rare-earth Metals TbX (X=N, O, S, Se)". Journal of Superconductivity and Novel Magnetism 30 12 (2017): 3471-3479. http://dx.doi.org/10.1007/s10948-017-4130-5.
    10.1007/s10948-017-4130-5
  56. Bystrov, V.S.; Piccirillo, C.; Tobaldi, D.M.; Castro, P.M.L.; Coutinho, J.; Kopyl, S.; Pullar, R.C.. "Oxygen vacancies, the optical band gap (Eg) and photocatalysis of hydroxyapatite: Comparing modelling with measured data". Applied Catalysis B: Environmental 196 (2016): 100-107. http://dx.doi.org/10.1016/j.apcatb.2016.05.014.
    10.1016/j.apcatb.2016.05.014
  57. Wright, E.; Coutinho, J.; Öberg, S.; Torres, V. J. B.. "Mössbauer parameters of Fe-related defects in group-IV semiconductors: First principles calculations". Journal of Applied Physics 119 18 (2016): 181509. http://dx.doi.org/10.1063/1.4948243.
    10.1063/1.4948243
  58. Zhachuk, R.; Coutinho, J.. "Mechanisms of Si and Ge diffusion on surfactant terminated (111) silicon and germanium surfaces". Surface Science 647 (2016): 12-16. http://dx.doi.org/10.1016/j.susc.2015.11.014.
    10.1016/j.susc.2015.11.014
  59. Capan, I.; Carvalho, A.; Coutinho, J.. "An Outlook on Silicon Nanocrystals for Optoelectronics". Journal of Green Engineering 5 4 (2016): 49-70. http://dx.doi.org/10.13052/jge1904-4720.5344.
    10.13052/jge1904-4720.5344
  60. Marinopoulos, A.G.; Santos, P.; Coutinho, J.. "Electrical Levels and Diffusion Barriers of Early 3d and 4d Transition Metals in Silicon". Solid State Phenomena 242 (2015): 264-270. http://dx.doi.org/10.4028/www.scientific.net/ssp.242.264.
    10.4028/www.scientific.net/ssp.242.264
  61. Marinopoulos, A. G.; Santos, P.; Coutinho, J.. "DFT+U study of electrical levels and migration barriers of early 3d and 4d transition metals in silicon". Physical Review B 92 7 (2015): 075124. http://dx.doi.org/10.1103/physrevb.92.075124.
    10.1103/physrevb.92.075124
  62. Zhachuk, R. A.; Coutinho, J.; Rayson, M. J.; Briddon, P. R.. "Buckling of reconstruction elements of the edges of triple steps on vicinal Si(111) surfaces". Journal of Experimental and Theoretical Physics 120 4 (2015): 632-637. http://dx.doi.org/10.1134/s1063776115040184.
    10.1134/s1063776115040184
  63. Bystrov, V S; Coutinho, J; Bystrova, A V; Dekhtyar, Yu D; Pullar, R C; Poronin, A; Palcevskis, E; et al. "Computational study of hydroxyapatite structures, properties and defects". Journal of Physics D: Applied Physics 48 19 (2015): 195302. http://dx.doi.org/10.1088/0022-3727/48/19/195302.
    10.1088/0022-3727/48/19/195302
  64. Bystrov, V. S.; Seyedhosseini, E.; Bdikin, I.; Kopyl, S.; Neumayer, S. M.; Coutinho, J.; Kholkin, A. L.. "Bioferroelectricity in Nanostructured Glycine and Thymine: Molecular Modeling and Ferroelectric Properties at the Nanoscale". Ferroelectrics 475 1 (2015): 107-126. http://dx.doi.org/10.1080/00150193.2015.995574.
    10.1080/00150193.2015.995574
  65. Bystrova, A. V.; Dekhtyar, Yu. D.; Popov, A. I.; Coutinho, J.; Bystrov, V. S.. "Modified Hydroxyapatite Structure and Properties: Modeling and Synchrotron Data Analysis of Modified Hydroxyapatite Structure". Ferroelectrics 475 1 (2015): 135-147. http://dx.doi.org/10.1080/00150193.2015.995580.
    10.1080/00150193.2015.995580
  66. Zhachuk, R.; Teys, S.; Coutinho, J.; Rayson, M. J.; Briddon, P. R.. "Static and dynamic buckling of reconstructions at triple steps on Si(111) surfaces". Applied Physics Letters 105 17 (2014): 171602. http://dx.doi.org/10.1063/1.4900783.
    10.1063/1.4900783
  67. Capan, Ivana; Carvalho, Alexandra; Coutinho, José. "Silicon and germanium nanocrystals: properties and characterization". Beilstein Journal of Nanotechnology 5 (2014): 1787-1794. http://dx.doi.org/10.3762/bjnano.5.189.
    10.3762/bjnano.5.189
  68. Santos, P.; Coutinho, J.; Torres, V. J. B.; Rayson, M. J.; Briddon, P. R.. "Hydrogen passivation of titanium impurities in silicon: Effect of doping conditions". Applied Physics Letters 105 3 (2014): 032108. http://dx.doi.org/10.1063/1.4891575.
    10.1063/1.4891575
  69. Pereira, Rui N.; Coutinho, José; Niesar, Sabrina; Oliveira, Tiago A.; Aigner, Willi; Wiggers, Hartmut; Rayson, Mark J.; et al. "Resonant Electronic Coupling Enabled by Small Molecules in Nanocrystal Solids". Nano Letters 14 7 (2014): 3817-3826. http://dx.doi.org/10.1021/nl500932q.
    10.1021/nl500932q
  70. Markevich, V. P.; Leonard, S.; Peaker, A. R.; Hamilton, B.; Marinopoulos, A. G.; Coutinho, J.. "Titanium in silicon: Lattice positions and electronic properties". Applied Physics Letters 104 15 (2014): 152105. http://dx.doi.org/10.1063/1.4871702.
    10.1063/1.4871702
  71. Markevich, Vladimir P.; Peaker, Anthony R.; Hamilton, Bruce; Lastovskii, S.B.; Murin, Leonid I.; Coutinho, Jose; Rayson, Mark J.; Briddon, Patrick R.; Svensson, Bengt Gunnar. "The Trivacancy and Trivacancy-Oxygen Family of Defects in Silicon". Solid State Phenomena 205-206 (2013): 181-190. http://dx.doi.org/10.4028/www.scientific.net/ssp.205-206.181.
    10.4028/www.scientific.net/ssp.205-206.181
  72. Zhachuk, R.; Teys, S.; Coutinho, J.. "Strain-induced structure transformations on Si(111) and Ge(111) surfaces: A combined density-functional and scanning tunneling microscopy study". The Journal of Chemical Physics 138 22 (2013): 224702. http://dx.doi.org/10.1063/1.4808356.
    10.1063/1.4808356
  73. Oliveira, T.A.; Coutinho, J.; Torres, V.J.B.. "Born effective charges of Cu2ZnSnS4 quaternary compound: First principles calculations". Thin Solid Films 535 (2013): 311-313. http://dx.doi.org/10.1016/j.tsf.2012.10.115.
    10.1016/j.tsf.2012.10.115
  74. Coutinho, J.; Markevich, V. P.; Peaker, A. R.; Hamilton, B.; Lastovskii, S. B.; Murin, L. I.; Svensson, B. J.; Rayson, M. J.; Briddon, P. R.. "Electronic and dynamical properties of the silicon trivacancy". Physical Review B 86 17 (2012): 174101. http://dx.doi.org/10.1103/physrevb.86.174101.
    10.1103/physrevb.86.174101
  75. Camps, I; Coutinho, J; Mir, M; Cunha, A F da; Rayson, M J; Briddon, P R. "Elastic and optical properties of Cu2ZnSn(SexS1 -x)4alloys: density functional calculations". Semiconductor Science and Technology 27 11 (2012): 115001. http://dx.doi.org/10.1088/0268-1242/27/11/115001.
    10.1088/0268-1242/27/11/115001
  76. Santos, P.; Coutinho, J.; Rayson, M. J.; Briddon, P. R.. "Electrical activity of multivacancy defects in silicon". physica status solidi (c) 9 10-11 (2012): 2000-2004. http://dx.doi.org/10.1002/pssc.201200063.
    10.1002/pssc.201200063
  77. Markevich, V.P.; Peaker, A.R.; Hamilton, B.; Lastovskii, S.B.; Murin, L.I.; Coutinho, J.; Markevich, A.V.; et al. "Reconfigurations and diffusion of trivacancy in silicon". Physica B: Condensed Matter 407 15 (2012): 2974-2977. http://dx.doi.org/10.1016/j.physb.2011.08.001.
    10.1016/j.physb.2011.08.001
  78. Carvalho, Alexandra; Santos, Paulo; Coutinho, José; Jones, Robert; Rayson, Mark J.; Briddon, Patrick R.. "Light induced degradation in B doped Cz-Si solar cells". physica status solidi (a) 209 10 (2012): 1894-1897. http://dx.doi.org/10.1002/pssa.201200196.
    10.1002/pssa.201200196
  79. Zhachuk, R. A.; Olshanetsky, B. Z.; Coutinho, J.. "Nature of contrast in Ge/Si(111) layers in scanning tunneling microscopy in the presence of Bi and Sb surfactants". JETP Letters 95 5 (2012): 259-265. http://dx.doi.org/10.1134/s0021364012050128.
    10.1134/s0021364012050128
  80. Zhachuk, Ruslan; Coutinho, José. "Ab initiostudy of height contrast in scanning tunneling microscopy of Ge/Si surface layers grown on Si(111) in presence of Bi". Physical Review B 84 19 (2011): 193405. http://dx.doi.org/10.1103/physrevb.84.193405.
    10.1103/physrevb.84.193405
  81. Leitão, J. P.; Carvalho, A.; Coutinho, J.; Pereira, R. N.; Santos, N. M.; Ankiewicz, A. O.; Sobolev, N. A.; et al. "Influence of Ge content on the optical properties of X and W centers in dilute Si-Ge alloys". Physical Review B 84 16 (2011): 165211. http://dx.doi.org/10.1103/physrevb.84.165211.
    10.1103/physrevb.84.165211
  82. Carvalho, A.; Coutinho, J.; Barroso, M.; Silva, E. L.; Öberg, S.; Rayson, M.; Briddon, P. R.. "Electronic structure modification of Si nanocrystals with F4-TCNQ". Physical Review B 84 12 (2011): 125437. http://dx.doi.org/10.1103/physrevb.84.125437.
    10.1103/physrevb.84.125437
  83. Markevich, Vladimir P.; Peaker, Anthony R.; Hamilton, Bruce; Litvinov, Valentin V.; Pokotilo, Yurii M.; Petukh, Alla N.; Lastovskii, Stanislav B.; et al. "Radiation-Induced Defect Reactions in Tin-Doped Ge Crystals". Solid State Phenomena 178-179 (2011): 392-397. http://dx.doi.org/10.4028/www.scientific.net/ssp.178-179.392.
    10.4028/www.scientific.net/ssp.178-179.392
  84. Murin, L. I.; Tolkacheva, E. A.; Markevich, V. P.; Peaker, A. R.; Hamilton, B.; Monakhov, E.; Svensson, B. G.; et al. "The oxygen dimer in Si: Its relationship to the light-induced degradation of Si solar cells?". Applied Physics Letters 98 18 (2011): 182101. http://dx.doi.org/10.1063/1.3584138.
    10.1063/1.3584138
  85. Markevich, V. P.; Peaker, A. R.; Hamilton, B.; Litvinov, V. V.; Pokotilo, Yu. M.; Lastovskii, S. B.; Coutinho, J.; et al. "Tin-vacancy complex in germanium". Journal of Applied Physics 109 8 (2011): 083705. http://dx.doi.org/10.1063/1.3574405.
    10.1063/1.3574405
  86. Carvalho, A; Celikkol, B; Coutinho, J; Briddon, P R. "Surface-phosphorus interaction in Si nanocrystals". Journal of Physics: Conference Series 281 (2011): 012027. http://dx.doi.org/10.1088/1742-6596/281/1/012027.
    10.1088/1742-6596/281/1/012027
  87. Silva, E L; Coutinho, J; Carvalho, A; Torres, V J B; Barroso, M; Jones, R; Briddon, P R. "Electronic structure of Zn, Cu and Ni impurities in germanium". Journal of Physics: Condensed Matter 23 6 (2011): 065802. http://dx.doi.org/10.1088/0953-8984/23/6/065802.
    10.1088/0953-8984/23/6/065802
  88. Markevich, V. P.; Peaker, A. R.; Hamilton, B.; Lastovskii, S. B.; Murin, L. I.; Coutinho, J.; Torres, V. J. B.; Dobaczewski, L.; Svensson, B. G.. "Structure and electronic properties of trivacancy and trivacancy-oxygen complexes in silicon". physica status solidi (a) 208 3 (2010): 568-571. http://dx.doi.org/10.1002/pssa.201000265.
    10.1002/pssa.201000265
  89. Zhachuk, R.; Olshanetsky, B.; Coutinho, J.; Pereira, S.. "Electronic effects in the formation of apparently noisy scanning tunneling microscopy images of Sr onSi(111)-7×7". Physical Review B 81 16 (2010): 165424. http://dx.doi.org/10.1103/physrevb.81.165424.
    10.1103/physrevb.81.165424
  90. Coutinho, J.; Castro, F.; Torres, V.J.B.; Carvalho, A.; Barroso, M.; Briddon, P.R.. "Electronic structural details of donor–vacancy complexes in Si-doped Ge and Ge-doped Si". Thin Solid Films 518 9 (2010): 2381-2385. http://dx.doi.org/10.1016/j.tsf.2009.09.168.
    10.1016/j.tsf.2009.09.168
  91. Markevich, V. P.; Peaker, A. R.; Lastovskii, S. B.; Murin, L. I.; Coutinho, J.; Torres, V. J. B.; Briddon, P. R.; et al. "Trivacancy and trivacancy-oxygen complexes in silicon: Experiments and ab initio modeling". Physical Review B 80 23 (2009): 235207. http://dx.doi.org/10.1103/physrevb.80.235207.
    10.1103/physrevb.80.235207
  92. Pinto, H.M.; Coutinho, J.; Ramos, M.M.D.; Vaz, F.; Marques, L.. "First principles study of point defects in titanium oxycarbide". Materials Science and Engineering: B 165 3 (2009): 194-197. http://dx.doi.org/10.1016/j.mseb.2009.08.011.
    10.1016/j.mseb.2009.08.011
  93. Markevich, V.P.; Peaker, A.R.; Lastovskii, S.B.; Murin, L.I.; Coutinho, J.; Markevich, A.V.; Torres, V.J.B.; et al. "Trivacancy in silicon: A combined DLTS and ab-initio modeling study". Physica B: Condensed Matter 404 23-24 (2009): 4565-4567. http://dx.doi.org/10.1016/j.physb.2009.08.142.
    10.1016/j.physb.2009.08.142
  94. Torres, V.J.B.; Coutinho, J.; Briddon, P.R.; Barroso, M.. "Ab-initio vibrational properties of SiGe alloys". Thin Solid Films 517 1 (2008): 395-397. http://dx.doi.org/10.1016/j.tsf.2008.08.041.
    10.1016/j.tsf.2008.08.041
  95. Khirunenko, L. I.; Sosnin, M. G.; Pomozov, Yu. V.; Murin, L. I.; Markevich, V. P.; Peaker, A. R.; Almeida, L. M.; Coutinho, J.; Torres, V. J. B.. "Formation of interstitial carbon–interstitial oxygen complexes in silicon: Local vibrational mode spectroscopy and density functional theory". Physical Review B 78 15 (2008): 155203. http://dx.doi.org/10.1103/physrevb.78.155203.
    10.1103/physrevb.78.155203
  96. Carvalho, A.; Coutinho, J.; Jones, R.; Silva, E.; Öberg, S.; Briddon, P.R.. "Density-functional theory study of Au, Ag and Cu defects in germanium". Materials Science in Semiconductor Processing 11 5-6 (2008): 340-343. http://dx.doi.org/10.1016/j.mssp.2008.10.007.
    10.1016/j.mssp.2008.10.007
  97. Carvalho, A.; Coutinho, J.; Jones, R.; Barroso, M.; Goss, J.P.; Briddon, P.R.. "Density-functional theory study of interstitial iron and its complexes with B and Al in dilute SiGe alloys". Materials Science in Semiconductor Processing 11 5-6 (2008): 332-335. http://dx.doi.org/10.1016/j.mssp.2008.07.010.
    10.1016/j.mssp.2008.07.010
  98. Janke, C.; Jones, R.; Coutinho, J.; Öberg, S.; Briddon, P.R.. "Ab initio investigation of phosphorus and boron diffusion in germanium". Materials Science in Semiconductor Processing 11 5-6 (2008): 324-327. http://dx.doi.org/10.1016/j.mssp.2008.07.002.
    10.1016/j.mssp.2008.07.002
  99. Khirunenko, L.I.; Pomozov, Yu.V.; Sosnin, M.; Markevich, V.P.; Murin, L.I.; Litvinov, V.V.; Carvalho, A.; et al. "Complexes of self-interstitials with oxygen atoms in germanium". Materials Science in Semiconductor Processing 11 5-6 (2008): 344-347. http://dx.doi.org/10.1016/j.mssp.2008.07.007.
    10.1016/j.mssp.2008.07.007
  100. Carvalho, A.; Coutinho, J.; Jones, R.; Goss, J.; Barroso, M.; Briddon, P. R.. "First-principles study of Fe and FeAl defects in SiGe alloys". Physical Review B 78 12 (2008): 125208. http://dx.doi.org/10.1103/physrevb.78.125208.
    10.1103/physrevb.78.125208
  101. Ribeiro, R. M.; Peres, N. M. R.; Coutinho, J.; Briddon, P. R.. "Inducing energy gaps in monolayer and bilayer graphene: Local density approximation calculations". Physical Review B 78 7 (2008): 075442. http://dx.doi.org/10.1103/physrevb.78.075442.
    10.1103/physrevb.78.075442
  102. Kazan, M.; Pereira, S.; Coutinho, J.; Correia, M. R.; Masri, P.. "Role of optical phonon in Ge thermal conductivity". Applied Physics Letters 92 21 (2008): 211903. http://dx.doi.org/10.1063/1.2937113.
    10.1063/1.2937113
  103. Coutinho , J.; Janke, C.; Carvalho, A.; Öberg, Sven; Torres, Vitor J.B.; Jones, R.; Briddon, Patrick R.. "Limits to N-Type Doping in Ge: Formation of Donor-Vacancy Complexes". Defect and Diffusion Forum 273-276 (2008): 93-98. http://dx.doi.org/10.4028/www.scientific.net/ddf.273-276.93.
    10.4028/www.scientific.net/ddf.273-276.93
  104. Coutinho, J.; Janke, C.; Carvalho, A.; Torres, V.J.B.; Öberg, S.; Jones, R.; Briddon, P.R.. "Strong compensation of n-type Ge via formation of donor–vacancy complexes". Physica B: Condensed Matter 401-402 (2007): 179-183. http://dx.doi.org/10.1016/j.physb.2007.08.141.
    10.1016/j.physb.2007.08.141
  105. Torres, V.J.B.; Coutinho, J.; Briddon, P.R.. "Ab-initio modeling of carbon and carbon–hydrogen defects in InAs". Physica B: Condensed Matter 401-402 (2007): 275-277. http://dx.doi.org/10.1016/j.physb.2007.08.165.
    10.1016/j.physb.2007.08.165
  106. Carvalho, A.; Jones, R.; Goss, J.; Janke, C.; Coutinho, J.; Öberg, S.; Briddon, P.R.. "Self-interstitials and Frenkel pairs in electron-irradiated germanium". Physica B: Condensed Matter 401-402 (2007): 495-498. http://dx.doi.org/10.1016/j.physb.2007.09.007.
    10.1016/j.physb.2007.09.007
  107. Carvalho, A.; Torres, V.J.B.; Markevich, V.P.; Coutinho, J.; Litvinov, V.V.; Peaker, A.R.; Jones, R.; Briddon, P.R.. "Identification of stable and metastable forms of centers in germanium". Physica B: Condensed Matter 401-402 (2007): 192-195. http://dx.doi.org/10.1016/j.physb.2007.08.144.
    10.1016/j.physb.2007.08.144
  108. Carvalho, A.; Jones, R.; Janke, C.; Goss, J. P.; Briddon, P. R.; Coutinho, J.; Öberg, S.. "Self-Interstitial in Germanium". Physical Review Letters 99 17 (2007): 175502. http://dx.doi.org/10.1103/physrevlett.99.175502.
    10.1103/physrevlett.99.175502
  109. Khirunenko, Lyudmila I.; Pomozov, Yu.V.; Sosnin, Mikhail G.; Duvanskii, A.V.; Torres, Vitor J.B.; Coutinho , J.; Jones, R.; et al. "Interstitial Carbon-Related Defects in SiGe Alloys". Solid State Phenomena 131-133 (2007): 59-64. http://dx.doi.org/10.4028/www.scientific.net/ssp.131-133.59.
    10.4028/www.scientific.net/ssp.131-133.59
  110. Carvalho, A.; Jones, R.; Coutinho, J.; Torres, V. J. B.; Öberg, S.; Alsina, J. M. Campanera; Shaw, M.; Briddon, P. R.. "Local-density-functional calculations of the vacancy-oxygen center in Ge". Physical Review B 75 11 (2007): 115206. http://dx.doi.org/10.1103/physrevb.75.115206.
    10.1103/physrevb.75.115206
  111. Torres, Vitor J.B.; Coutinho , J.; Briddon, Patrick R.. "Local Vibrational Modes of Zn-H-P in GaP, InP and ZnTe". Defect and Diffusion Forum 261-262 (2007): 31-36. http://dx.doi.org/10.4028/www.scientific.net/ddf.261-262.31.
    10.4028/www.scientific.net/ddf.261-262.31
  112. Carvalho, A.; Jones, R.; Torres, V. J. B.; Coutinho, J.; Markevich, V.; Öberg, S.; Briddon, P. R.. "Oxygen defects in irradiated germanium". Journal of Materials Science: Materials in Electronics 18 7 (2006): 781-786. http://dx.doi.org/10.1007/s10854-006-9083-6.
    10.1007/s10854-006-9083-6
  113. Coutinho, José; Torres, Vitor J. B.; Öberg, Sven; Carvalho, Alexandra; Janke, Colin; Jones, Robert; Briddon, Patrick R.. "Early stage donor-vacancy clusters in germanium". Journal of Materials Science: Materials in Electronics 18 7 (2006): 769-773. http://dx.doi.org/10.1007/s10854-006-9069-4.
    10.1007/s10854-006-9069-4
  114. Coutinho, J.; Torres, V.J.B.; Carvalho, A.; Jones, R.; Öberg, S.; Briddon, P.R.. "Ab initio modeling of defect levels in Ge clusters and supercells". Materials Science in Semiconductor Processing 9 4-5 (2006): 477-483. http://dx.doi.org/10.1016/j.mssp.2006.08.042.
    10.1016/j.mssp.2006.08.042
  115. Carvalho, A.; Jones, R.; Coutinho, J.; Shaw, M.; Torres, V.J.B.; Öberg, S.; Briddon, P.R.. "Studies of the VO centre in Ge using first principles cluster calculations". Materials Science in Semiconductor Processing 9 4-5 (2006): 489-493. http://dx.doi.org/10.1016/j.mssp.2006.08.044.
    10.1016/j.mssp.2006.08.044
  116. Almeida, L.M.; Coutinho, J.; Torres, V.J.B.; Jones, R.; Briddon, P.R.. "Energy levels of atomic hydrogen in germanium from ab-initio calculations". Materials Science in Semiconductor Processing 9 4-5 (2006): 503-506. http://dx.doi.org/10.1016/j.mssp.2006.08.061.
    10.1016/j.mssp.2006.08.061
  117. Janke, C.; Jones, R.; Coutinho, J.; Öberg, S.; Briddon, P.R.. "Supercell and cluster density functional calculations of the thermal stability of the divacancy in germanium". Materials Science in Semiconductor Processing 9 4-5 (2006): 484-488. http://dx.doi.org/10.1016/j.mssp.2006.08.043.
    10.1016/j.mssp.2006.08.043
  118. Pinto, H.M.; Coutinho, J.; Torres, V.J.B.; Öberg, S.; Briddon, P.R.. "Formation energy and migration barrier of a Ge vacancy from ab initio studies". Materials Science in Semiconductor Processing 9 4-5 (2006): 498-502. http://dx.doi.org/10.1016/j.mssp.2006.08.045.
    10.1016/j.mssp.2006.08.045
  119. Khirunenko, L.I.; Pomozov, Yu.V.; Sosnin, M.G.; Trypachko, M.O.; Torres, V.J.B.; Coutinho, J.; Jones, R.; et al. "Vacancy-dioxygen centers in Si-rich SiGe alloys". Materials Science in Semiconductor Processing 9 4-5 (2006): 520-524. http://dx.doi.org/10.1016/j.mssp.2006.08.031.
    10.1016/j.mssp.2006.08.031
  120. Khirunenko, L.I.; Pomozov, Yu.V.; Sosnin, M.G.; Trypachko, M.O.; Duvanskii, A.; Torres, V.J.B.; Coutinho, J.; et al. "Local vibrations of interstitial carbon in SiGe alloys". Materials Science in Semiconductor Processing 9 4-5 (2006): 514-519. http://dx.doi.org/10.1016/j.mssp.2006.08.032.
    10.1016/j.mssp.2006.08.032
  121. Ribeiro, R. M.; Coutinho, J.; Torres, V. J. B.; Jones, R.; Sque, S. J.; Öberg, S.; Shaw, M. J.; Briddon, P. R.. "Ab initio study of CsI and its surface". Physical Review B 74 3 (2006): 035430. http://dx.doi.org/10.1103/physrevb.74.035430.
    10.1103/physrevb.74.035430
  122. Coutinho, J.; Öberg, S.; Torres, V. J. B.; Barroso, M.; Jones, R.; Briddon, P. R.. "Donor-vacancy complexes in Ge: Cluster and supercell calculations". Physical Review B 73 23 (2006): 235213. http://dx.doi.org/10.1103/physrevb.73.235213.
    10.1103/physrevb.73.235213
  123. Carvalho, A.; Jones, R.; Sanati, M.; Estreicher, S. K.; Coutinho, J.; Briddon, P. R.. "First-principles investigation of a bistable boron-oxygen interstitial pair in Si". Physical Review B 73 24 (2006): 245210. http://dx.doi.org/10.1103/physrevb.73.245210.
    10.1103/physrevb.73.245210
  124. Torres, V.J.B.; Coutinho, J.; Briddon, P.R.; Barroso, M.. "Ab initio modeling of interstitial oxygen in crystalline SiGe alloys". Journal of Non-Crystalline Solids 352 9-20 (2006): 1279-1281. http://dx.doi.org/10.1016/j.jnoncrysol.2005.11.129.
    10.1016/j.jnoncrysol.2005.11.129
  125. Pereira, R. N.; Bech Nielsen, B.; Coutinho, J.; Torres, V. J. B.; Briddon, P. R.. "Hydrogen self-trapping near silicon atoms in Ge-rich SiGe alloys". Applied Physics Letters 88 14 (2006): 142112. http://dx.doi.org/10.1063/1.2193802.
    10.1063/1.2193802
  126. Torres, V.J.B.; Coutinho, J.; Jones, R.; Barroso, M.; Öberg, S.; Briddon, P.R.. "Early SiO2 precipitates in Si: Vacancy-oxygen versus interstitial-oxygen clusters". Physica B: Condensed Matter 376-377 (2006): 109-112. http://dx.doi.org/10.1016/j.physb.2005.12.029.
    10.1016/j.physb.2005.12.029
  127. Pereira, R.N.; Bech Nielsen, B.; Coutinho, J.. "Local modes of hydrogen defects in SiGe and Ge:Si". Physica B: Condensed Matter 376-377 (2006): 22-27. http://dx.doi.org/10.1016/j.physb.2005.12.008.
    10.1016/j.physb.2005.12.008
  128. Coutinho, J.; Torres, V.J.B.; Pereira, R.N.; Bech Nielsen, B.; Jones, R.; Briddon, P.R.. "Theory of anharmonicity on bond-centered hydrogen oscillators in silicon". Physica B: Condensed Matter 376-377 (2006): 126-129. http://dx.doi.org/10.1016/j.physb.2005.12.033.
    10.1016/j.physb.2005.12.033
  129. Alberto, P.; Torres, V.J.B.; Coutinho, J.; Briddon, P.R.. "Ab-initio modeling of acceptor–hydrogen complexes in CdTe". Physica B: Condensed Matter 376-377 (2006): 775-777. http://dx.doi.org/10.1016/j.physb.2005.12.194.
    10.1016/j.physb.2005.12.194
  130. Coutinho, J.; Torres, V. J. B.; Jones, R.; Carvalho, A.; Öberg, S.; Briddon, P. R.. "Calculation of deep carrier traps in a divacancy in germanium crystals". Applied Physics Letters 88 9 (2006): 091919. http://dx.doi.org/10.1063/1.2181202.
    10.1063/1.2181202
  131. Carvalho, A.; Jones, R.; Coutinho, J.; Torres, Vitor J.B.; Briddon, Patrick R.. "Ab Initio Studies of Local Vibrations of Small Self-Interstitials Aggregates in Silicon". Solid State Phenomena 108-109 (2005): 175-180. http://dx.doi.org/10.4028/www.scientific.net/ssp.108-109.175.
    10.4028/www.scientific.net/ssp.108-109.175
  132. Jones, R.; Carvalho, A.; Coutinho, J.; Torres, Vitor J.B.; Öberg, Sven; Briddon, Patrick R.. "Theoretical Investigations of the Energy Levels of Defects in Germanium". Solid State Phenomena 108-109 (2005): 697-702. http://dx.doi.org/10.4028/www.scientific.net/ssp.108-109.697.
    10.4028/www.scientific.net/ssp.108-109.697
  133. Markevich, Vladimir P.; Murin, L.I.; Lastovskii, Stanislav B.; Medvedeva, I.F.; Lindström, J. Lennart; Peaker, Anthony R.; Coutinho, J.; et al. "Electronic Properties and Structure of a Complex Incorporating a Self-Interstitial and two Oxygen Atoms in Silicon". Solid State Phenomena 108-109 (2005): 273-278. http://dx.doi.org/10.4028/www.scientific.net/ssp.108-109.273.
    10.4028/www.scientific.net/ssp.108-109.273
  134. Coutinho, J.; Torres, V.J.B.; Pereira, R.N.; Jones, R.; Öberg, S.; Briddon, P.R.. "Local vibrations on hydrogen dimers in dilute SiGe crystalline solutions". Materials Science and Engineering: B 124-125 (2005): 363-367. http://dx.doi.org/10.1016/j.mseb.2005.08.014.
    10.1016/j.mseb.2005.08.014
  135. Murin, L.I.; Lindström, J. Lennart; Markevich, Vladimir P.; Medvedeva, I.F.; Torres, Vitor J.B.; Coutinho, J.; Jones, R.; Briddon, Patrick R.. "Metastable VO2 Complexes in Silicon: Experimental and Theoretical Modeling Studies". Solid State Phenomena 108-109 (2005): 223-228. http://dx.doi.org/10.4028/www.scientific.net/ssp.108-109.223.
    10.4028/www.scientific.net/ssp.108-109.223
  136. Coutinho, J; Jones, R; Torres, V J B; Barroso, M; Öberg, S; Briddon, P R. "Electronic structure and Jahn–Teller instabilities in a single vacancy in Ge". Journal of Physics: Condensed Matter 17 48 (2005): L521-L527. http://dx.doi.org/10.1088/0953-8984/17/48/l02.
    10.1088/0953-8984/17/48/l02
  137. Carvalho, A.; Jones, R.; Coutinho, J.; Briddon, P. R.. "Density-functional study of small interstitial clusters in Si: Comparison with experiments". Physical Review B 72 15 (2005): 155208. http://dx.doi.org/10.1103/physrevb.72.155208.
    10.1103/physrevb.72.155208
  138. Fretwurst, E.; Adey, J.; Al-Ajili, A.; Alfieri, G.; Allport, P.P.; Artuso, M.; Assouak, S.; et al. "Recent advancements in the development of radiation hard semiconductor detectors for S-LHC". Nuclear Instruments and Methods in Physics Research Section A: Accelerators, Spectrometers, Detectors and Associated Equipment 552 1-2 (2005): 7-19. http://dx.doi.org/10.1016/j.nima.2005.05.039.
    10.1016/j.nima.2005.05.039
  139. Pereira, R. N.; Nielsen, B. Bech; Coutinho, J.; Torres, V. J. B.; Jones, R.; Ohya, T.; Itoh, K. M.; Briddon, P. R.. "Anharmonicity and lattice coupling of bond-centered hydrogen and interstitial oxygen defects in monoisotopic silicon crystals". Physical Review B 72 11 (2005): 115212. http://dx.doi.org/10.1103/physrevb.72.115212.
    10.1103/physrevb.72.115212
  140. Moll, M.; Adey, J.; Al-Ajili, A.; Alfieri, G.; Allport, P.P.; Artuso, M.; Assouak, S.; et al. "Development of radiation tolerant semiconductor detectors for the Super-LHC". Nuclear Instruments and Methods in Physics Research Section A: Accelerators, Spectrometers, Detectors and Associated Equipment 546 1-2 (2005): 99-107. http://dx.doi.org/10.1016/j.nima.2005.03.044.
    10.1016/j.nima.2005.03.044
  141. Prezzi, D.; Eberlein, T. A. G.; Jones, R.; Filhol, J. S.; Coutinho, J.; Shaw, M. J.; Briddon, P. R.. "Electrical activity of Er and Er-O centers in silicon". Physical Review B 71 24 (2005): 245203. http://dx.doi.org/10.1103/physrevb.71.245203.
    10.1103/physrevb.71.245203
  142. Balsas, A; Torres, V J B; Coutinho, J; Jones, R; Hourahine, B; Briddon, P R; Barroso, M. "Vibrational properties of elemental hydrogen centres in Si, Ge and dilute SiGe alloys". Journal of Physics: Condensed Matter 17 22 (2005): S2155-S2164. http://dx.doi.org/10.1088/0953-8984/17/22/002.
    10.1088/0953-8984/17/22/002
  143. Carvalho, A; Jones, R; Coutinho, J; Briddon, P R. "Ab initio calculation of the local vibrational modes of the interstitial boron–interstitial oxygen defect in Si". Journal of Physics: Condensed Matter 17 17 (2005): L155-L159. http://dx.doi.org/10.1088/0953-8984/17/17/l01.
    10.1088/0953-8984/17/17/l01
  144. Torres, V.J.B.; Coutinho, J.; Briddon, P.R.. "Local vibrational modes of Zn–H–As defects in GaAs, ZnSe and ZnTe". Computational Materials Science 33 1-3 (2005): 145-147. http://dx.doi.org/10.1016/j.commatsci.2004.12.055.
    10.1016/j.commatsci.2004.12.055
  145. Bruzzi, M.; Adey, J.; Al-Ajili, A.; Alexandrov, P.; Alfieri, G.; Allport, P.P.; Andreazza, A.; et al. "Radiation-hard semiconductor detectors for SuperLHC". Nuclear Instruments and Methods in Physics Research Section A: Accelerators, Spectrometers, Detectors and Associated Equipment 541 1-2 (2005): 189-201. http://dx.doi.org/10.1016/j.nima.2005.01.056.
    10.1016/j.nima.2005.01.056
  146. Davies, Gordon; Hayama, S.; Hao, Shiqiang; Nielsen, B. Bech; Coutinho, J.; Sanati, M.; Estreicher, S. K.; Itoh, K. M.. "Host isotope effects on mid infrared optical transitions in silicon". Physical Review B 71 11 (2005): 115212. http://dx.doi.org/10.1103/physrevb.71.115212.
    10.1103/physrevb.71.115212
  147. Coutinho, J.; Balsas, A.; Torres, V.J. B.; Briddom, P.R.; Barroso, M.. "Electronic levels of interstitial carbon and carbon–oxygen centers in SiGe alloys". Materials Science and Engineering: B 114-115 (2004): 304-306. http://dx.doi.org/10.1016/j.mseb.2004.07.048.
    10.1016/j.mseb.2004.07.048
  148. Balsas, A.; Coutinho, J.; Torres, V. J. B.; Briddon, P. R.; Barroso, M.. "Calculation of deep states in SiGe alloys: Interstitial carbon-oxygen complexes". Physical Review B 70 8 (2004): 085201. http://dx.doi.org/10.1103/physrevb.70.085201.
    10.1103/physrevb.70.085201
  149. Hayama, S.; Davies, G.; Tan, J.; Coutinho, J.; Jones, R.; Itoh, K. M.. "Lattice isotope effects on optical transitions in silicon". Physical Review B 70 3 (2004): 035202. http://dx.doi.org/10.1103/physrevb.70.035202.
    10.1103/physrevb.70.035202
  150. Coutinho, J.; Jones, R.; Shaw, M. J.; Briddon, P. R.; Öberg, S.. "Optically active erbium–oxygen complexes in GaAs". Applied Physics Letters 84 10 (2004): 1683-1685. http://dx.doi.org/10.1063/1.1668323.
    10.1063/1.1668323
  151. Markevich, V. P.; Peaker, A. R.; Coutinho, J.; Jones, R.; Torres, V. J. B.; Öberg, S.; Briddon, P. R.; et al. "Structure and properties of vacancy-oxygen complexes in SiGe alloys". Physical Review B 69 12 (2004): 125218. http://dx.doi.org/10.1103/physrevb.69.125218.
    10.1103/physrevb.69.125218
  152. Coutinho, J.; Jones, R.; Öberg, S.; Briddon, P.R.. "The formation, dissociation and electrical activity of divacancy-oxygen complexes in Si". Physica B: Condensed Matter 340-342 (2003): 523-527. http://dx.doi.org/10.1016/j.physb.2003.09.143.
    10.1016/j.physb.2003.09.143
  153. Torres, V.J.B.; Coutinho, J.; Briddon, P.R.. "Ab initio modeling of N–H, P–H and As–H defects in ZnSe". Physica B: Condensed Matter 340-342 (2003): 272-274. http://dx.doi.org/10.1016/j.physb.2003.09.066.
    10.1016/j.physb.2003.09.066
  154. Pinho, N.; Coutinho, J.; Jones, R.; Briddon, P.R.. "Interaction between oxygen and single self-interstitials in silicon". Physica B: Condensed Matter 340-342 (2003): 575-577. http://dx.doi.org/10.1016/j.physb.2003.09.132.
    10.1016/j.physb.2003.09.132
  155. Coutinho, J.; Torres, V.J.B.; Briddon, P.R.. "Ab initio modeling of Be–H and Zn–H complexes in Si". Physica B: Condensed Matter 340-342 (2003): 664-667. http://dx.doi.org/10.1016/j.physb.2003.09.106.
    10.1016/j.physb.2003.09.106
  156. Markevich, V.P.; Peaker, A.R.; Murin, L.I.; Coutinho, J.; Torres, V.J.B.; Jones, R.; Öberg, S.; et al. "Electronic properties of vacancy–oxygen complexes in SiGe alloys". Physica B: Condensed Matter 340-342 (2003): 790-794. http://dx.doi.org/10.1016/j.physb.2003.09.214.
    10.1016/j.physb.2003.09.214
  157. Coutinho, J.; Andersen, O.; Dobaczewski, L.; Bonde Nielsen, K.; Peaker, A. R.; Jones, R.; Öberg, S.; Briddon, P. R.. "Effect of stress on the energy levels of the vacancy-oxygen-hydrogen complex in Si". Physical Review B 68 18 (2003): 184106. http://dx.doi.org/10.1103/physrevb.68.184106.
    10.1103/physrevb.68.184106
  158. Coutinho, J; Torres, V J B; Jones, R; Öberg, S; Briddon, P R. "Electronic structure of divacancy–hydrogen complexes in silicon". Journal of Physics: Condensed Matter 15 39 (2003): S2809-S2814. http://dx.doi.org/10.1088/0953-8984/15/39/005.
    10.1088/0953-8984/15/39/005
  159. Coutinho, J.; Torres, V. J. B.; Jones, R.; Briddon, P. R.. "Electrical activity of chalcogen-hydrogen defects in silicon". Physical Review B 67 3 (2003): 035205. http://dx.doi.org/10.1103/physrevb.67.035205.
    10.1103/physrevb.67.035205
  160. Coutinho, J.; Torres, V.J.B.; Jones, R.; Resende, A.; Briddon, P.R.. "Shallow donor activity of S–H, Se–H, and Te–H complexes in silicon". physica status solidi (b) 235 1 (2003): 107-110. http://dx.doi.org/10.1002/pssb.200301543.
    10.1002/pssb.200301543
  161. Coutinho, J.; Jones, R.; Briddon, P. R.; Öberg, S.; Murin, L. I.; Markevich, V. P.; Lindström, J. L.. "Interstitial carbon-oxygen center and hydrogen related shallow thermal donors in Si". Physical Review B 65 1 (2001): 014109. http://dx.doi.org/10.1103/physrevb.65.014109.
    10.1103/physrevb.65.014109
  162. Murin, L.I.; Lindström, J.L.; Markevich, V.P.; Hallberg, T.; Litvinov, V.V.; Coutinho, J.; Jones, R.; Briddon, P.R.; Öberg, S.. "Isotopic effects on vibrational modes of thermal double donors in Si and Ge". Physica B: Condensed Matter 308-310 (2001): 290-293. http://dx.doi.org/10.1016/s0921-4526(01)00700-1.
    10.1016/s0921-4526(01)00700-1
  163. Jones, R.; Coutinho, J.; Öberg, S.; Briddon, P.R.. "Thermal double donors in Si and Ge". Physica B: Condensed Matter 308-310 (2001): 8-12. http://dx.doi.org/10.1016/s0921-4526(01)00649-4.
    10.1016/s0921-4526(01)00649-4
  164. Coutinho, J; Jones, R; Briddon, P.R; Öberg, S; Murin, L.I; Markevich, V.P; Lindström, J.L. "Over-coordinated oxygen in the interstitial carbon–oxygen complex". Physica B: Condensed Matter 308-310 (2001): 305-308. http://dx.doi.org/10.1016/s0921-4526(01)00856-0.
    10.1016/s0921-4526(01)00856-0
  165. Coutinho, J.; Jones, R.; Murin, L. I.; Markevich, V. P.; Lindström, J. L.; Öberg, S.; Briddon, P. R.. "Thermal Double Donors and Quantum Dots". Physical Review Letters 87 23 (2001): 235501. http://dx.doi.org/10.1103/physrevlett.87.235501.
    10.1103/physrevlett.87.235501
  166. Coutinho, J.; Jones, R.; Briddon, P. R.; Öberg, S.. "Oxygen and dioxygen centers in Si and Ge: Density-functional calculations". Physical Review B 62 16 (2000): 10824-10840. http://dx.doi.org/10.1103/physrevb.62.10824.
    10.1103/physrevb.62.10824
  167. Markevich, V. P.; Murin, L. I.; Suezawa, M.; Lindström, J. L.; Coutinho, J.; Jones, R.; Briddon, P. R.; Öberg, S.. "Observation and theory of the V-O-H2 complex in silicon". Physical Review B 61 19 (2000): 12964-12969. http://dx.doi.org/10.1103/physrevb.61.12964.
    10.1103/physrevb.61.12964
  168. Markevich, V.P; Murin, L.I; Suezawa, M; Lindström, J.L; Coutinho, J; Jones, R; Briddon, P.R; Öberg, S. "Local vibrational mode bands of V–O–H complexes in silicon". Physica B: Condensed Matter 273-274 (1999): 300-304. http://dx.doi.org/10.1016/s0921-4526(99)00450-0.
    10.1016/s0921-4526(99)00450-0
Capítulo de livro
  1. Capineri L. et al.. "NATO Advanced Research Workshop on Explosives Detection". editado por Capineri, L.; Turmus, E., 1-32. Springer Netherlands, 2019.
    10.1007/978-94-024-1729-6_1
  2. Coutinho, José. "Density Functional Modeling of Defects and Impurities in Silicon Materials". In Defects and Impurities in Silicon Materials, editado por Yoshida, Y.; Langouche, G., 69-127. Tokyo: Springer Japan, 2015.
    10.1007/978-4-431-55800-2_2
  3. Carvalho, A.; Coutinho, J.; Jones, R.. "Defects in germanium: Theoretical aspects". In Germanium: Properties, Production and Applications, editado por Germanno, R. V., 1-73. Nova Science Publishers, Inc, 2012.
  4. Jones, Robert; Coutinho, José. "Ab-Initio Modeling of Defects in Germanium". In Germanium-Based Technologies: From Materials to Devices, editado por Cleys, C; Simoen, E., 187-210. Elsevier, 2006.
    10.1016/b978-008044953-1/50010-7
Edição de livro
  1. Coutinho, José. Crystalline Materials for Radiation Detection: A New Perspectives. Suiça. 2021.
    10.3390/cryst11080945
Tese / Dissertação
  1. Coutinho, José. "Ab-initio study of oxygen aggregation in Si and Ge". Doutoramento, University of Exeter, 2002.
Atividades

Apresentação oral de trabalho

Título da apresentação Nome do evento
Anfitrião (Local do evento)
2023/11/28 Electron Spin Resonance studies from first-principles: the case of boron in silicon carbide International Workshop “Quantum Espresso: Applications for Material Sciences and Chemistry”
University of Evora (Evora, Portugal)
2023/09/20 Hydrogen-defect reactions in solar silicon from first principles 40th European Photovoltaic Solar Energy Conference and Exhibition – EU-PVSEC 2023
EU-PVSEC (Lisbon, Portugal)
2023/04/11 Interactions of Hydrogen Atoms with Boron and Gallium in Cz-Grown Si Crystals Co-Doped with Phosphorus and Acceptors 13th International Conference on Silicon Photovoltaics – SiliconPV 2023
University of Delft (Delft, Países Baixos)
2023/02/06 Light and elevated temperature degradation of silicon solar cells: how is HPC cracking it? Vienna Ab-initio Simulation Package (VASP) Ecosystem
University of Évora (Évora, Portugal)
2021/09/28 Modelling radiation-induced defect engineering in silicon carbide: From quantum computing to radiation detection Encontro RNCA 2021, (Rede Nacional de Computação Avançada)
FCT/FCCN (Online)
2021/07/26 Identification of the M-center in 4H-SiC as a carbon self-interstitial International Conference on Defects in Semiconductors - ICDS-31
University of Oslo (Oslo, Noruega)
2021/06/21 Radiation defects in the silicon sublattice of 4H-SiC: electronic structure and annealing behavior Advancements in Nuclear Instrumentation Measurement Methods and their Applications, ANIMMA
(Prague, República Checa)
2020/07/07 Modeling electrons in solids, surfaces and nanostructures (with an introduction to density functional methods) 3rd International Conference on Nanomaterials Science and Mechanical Engineering (ICNMSME2020)
(Aveiro, Portugal)
2019/10/09 Modeling electrons in solids, surfaces and nanostructures (with an introduction to density functional methods) Ice-breaker Seminar Series
Department of Physics, University of Aveiro (Aveiro, Portugal)
2019/07/09 Density-functional modeling of defects in semiconductors: life-time killers International Conference on Nanomaterials Science and Mechanical Engineering
University of Aveiro (Aveiro, Portugal)
2019/06/01 Electronic structure defects in SiC: What have we learned from joint DFT/DLTS studies? 21st International Vacuum Congress (IVC-21)
(Malmö, Suécia)
2019/05/08 Dynamics of the carbon vacancy in 4H-SiC: a theoretical description Condensed Matter Physics National Conference – CMPNC2019
Portuguese Physics Society (Porto, Portugal)
2018/09/02 Carbon vacancies and interstitials in 3C- and 4H-SiC: theoretical milestones and challenges European Conference on Silicon Carbide and Related Materials: ECSCRM-2018
University of Warwick (Birmingham, Reino Unido)
2017/10/01 Theory of a major recombination trap in n-type solar Si: the carbon-oxygen hydrogen complex Gettering and Defect Engineering in Semiconductor Technology: GADEST-2017
Tbilisi State University (Lopota Resort, Georgia)
2017/09/06 Theory of defects in solids as analogues to molecules: the case of a vacancy in silicon carbide Methods and Applications in Computational Chemistry: MACC_17
University of Coimbra (Coimbra, Portugal)
2017 Pseudo Jahn-Teller and dynamic effects on the C-vacancy in 4H-SiC International Conference on Defects in Semiconductors: ICDS-29
(Matsue, Japão)
2016/06/01 Bridging first-principles calculations to Mössbauer spectra of defects in semiconductors 6th International Symposium on Structure-Property Relationship in Solid State Materials: SPSSM-2016
University of Nantes (Nantes, França)
2015 Nanodopants for solid arrays of semiconductor nanocrystals 28th International Conference on Defects in Semiconductors: ICDS-28
Aalto University (Helsinki, Finlândia)
2014/10 Modeling atomic defects and impurities in silicon materials based on density functional theory 7th Forum on the Science and Technology of Silicon Materials
(Hamamatsu, Japão)
2014/04 Doping of Nanocrystals: A Perspective from Density Functional Modeling Studies Materials Research Society (MRS) Spring Meeting
MRS (San Francisco, Estados Unidos)
2014/02 Doping and resonant levels from adsorbed molecules to improve the electron mobility of Si-nanocrystal thin films Towards Reality in Nanoscale Materials: TRNM VII workshop
Aalto University (Levi, Finlândia)
2014 Molecular doping to improve carrier mobility in Si-nanocrystal films NanoTP Workshop
University of Nantes (Nantes, França)
2013/12 Resonant levels from adsorbers to improve carrier mobility in Si-nanocrystal films NanoTP Workshop
University of Zagreb (Zagreb, Croácia)
2013/10 What have we learned about vacancy reaction products in silicon from first-principles modeling and DLTS joint studies International Symposium on Semiconductors: Defects, Doping and Diffusion: IS2D3
University of Oslo (Oslo, Noruega)
2013 Improving the electron mobility of Si-nanocrystal thin films by introduction of intermediate molecular levels NanoTP Workshop
University of Surrey (Surrey, Reino Unido)
2012 Electronic and dynamical properties of the Si trivacancy NanoTP Workshop
University of Aveiro (Aveiro, Portugal)
2012 Si Nanoparticles: doping, compensation and screening effects European Materials Research Society E-MRS Fall Meeting
Warsaw University (Warsaw, Polónia)
2012 Light induced degradation in B doped CZ-Si solar cells European Materials Research Society E-MRS Spring Meeting
E-MRS (Strasbourg, França)
2010/09 Boron-oxygen complexes as the source for the light induced degradation in Si solar cells European Materials Research Society E-MRS Fall Meeting
University of Warsaw (Warsaw, Polónia)
2010 Doping of Si-NCs: surface effects International Conference on Extended Defects in Semiconductors
University of Essex (Brighton, Reino Unido)
2009 Doping and segregation issues on Si nanocrystals: density functional calculations, Defects in Nanostructures International Conference on Defects in Semiconductors: ICDS-25
(S. Petersburg, Rússia)
2009 Donor-vacancy complexes in Ge and SiGe: Doping, diffusion and compensation issues European Materials Research Society E-MRS Spring Meeting
E-MRS (Strasbourg, França)
2008 Modeling silicon nanocrystals ResearchDay-2008
University of Aveiro (Aveiro, Portugal)
2007 Strong compensation of n-type Ge via formation of donor-vacancy complexes International Conference on Defects in Semiconductors: ICDS-24
NREL (Albuquerque, Estados Unidos)
2007 Limits to n-type doping in Ge: Formation of donor-vacancy complexes Diffusion in Solids and Liquids
University of Algarve (Alvor, Portugal)
2006 Early stage donor-vacancy clusters in germanium CADRES Workshop on Defects Relevant to Engineering Advanced Silicon-based Devices
University of Athens (Crete, Grécia)
2006 Ab-initio modeling of defect levels in Ge clusters and supercells European Materials Research Society E-MRS Spring Meeting
E-MRS (Nice, França)
2006 Studies of the VO centre in Ge using first principles cluster calculations European Materials Research Society E-MRS Spring Meeting
E-MRS (Nice, França)
2005 Silicon-hydrogen defects in SiGe alloys International Conference on Defects in Semiconductors: ICDS-23
(Awaji Island, Japão)
2004 Theory of a divacancy in Ge crystals CADRES Workshop on Defects Relevant to Engineering Advanced Germanium-based Devices
(Brussels, Bélgica)
2004 Localized vibrational and electronic states on the vacancy-oxygen complex in germanium CADRES Workshop on Defects Relevant to Engineering Advanced Silicon-based Devices
(Catania, Itália)
2004 Local vibrational modes of isolated hydrogen in SiGe alloys CADRES Workshop on Defects Relevant to Engineering Advanced Silicon-based Devices
(Catania, Itália)
2003 Electronic structure of divacancy-hydrogen complexes in silicon Workshop on Defects in Group-IV Semiconductors
University of Exeter (Exeter, Reino Unido)
2003 Isotopic effects on local vibrational modes of thermal double donors in Si and Ge International Conference on Defects in Semiconductors – ICDS-22
University of Aarhus (Aarhus, Dinamarca)

Orientação

Título / Tema
Papel desempenhado
Curso (Tipo)
Instituição / Organização
2021 - 2022 Thermodynamics of hydrogen in silicon solar cells
Orientador de Diana Gomes
Physics (Licenciatura/Bacharelato)
Universidade de Aveiro, Portugal
2021 - 2022 Hydrogen molecule interactions with impurities in silicon
Orientador
Physics Engineering (Licenciatura/Bacharelato)
Universidade de Aveiro, Portugal
2017 - 2019 Point defects in silicon carbide for quantum technologies: Beyond the superconducting paradigm
Coorientador de Marianne Etzelmüller Bathen
Universitetet i Oslo, Noruega
2014 - 2018 Hydrogen passivation of recombination centers in silicon: density functional theory calculations
Orientador
Universidade de Aveiro, Portugal
2016 - 2016 Iron-boron pair in silicon: calculation of Mössbauer parameters
Orientador de Ema Valente
Universidade de Aveiro, Portugal
2016 - 2016 Iron-boron pair in silicon: calculation of the electronic structure
Orientador de Alexandre Pombo
Universidade de Aveiro, Portugal
2015 - 2016 copper-boron interactions in Si: implications for the light-induced degradation of solar Si
Orientador de Edgar Wright
Universidade de Aveiro, Portugal
2014 - 2015 Core-shell and core-host interactions in functional silicon-nanoparticles
Orientador de Tiago A. Oliveira
Universidade de Aveiro, Portugal
2012 - 2012 First-principles modeling of multivacancy-related damage in Si detectors
Orientador de Paulo Santos
Universidade de Aveiro, Portugal
2011 - 2011 First-principles calculations of the optical properties of Cu2ZnSn(S,Se)4 alloys
Orientador de Tiago Oliveira
Universidade de Aveiro, Portugal
2010 - 2010 Growth and characterization of TiO2 fibers and ZnO nano/microcrystals
Coorientador de Joana Rodrigues
Universidade de Aveiro, Portugal
2009 - 2010 Ab-initio calculations of diffusion barriers for diffusion of small vacancy aggregates in silicon clusters
Orientador de Alexander Markevich
Universidade de Aveiro, Portugal
2008 - 2008 Study of Jahn-Teller instabilities of transition metals in Ge nano-clusters
Orientador de Estelina Silva
Universidade de Aveiro, Portugal
2005 - 2005 First-principles calculations of self-interstitial aggregates in silicon
Orientador
Universidade de Aveiro, Portugal

Organização de evento

Nome do evento
Tipo de evento (Tipo de participação)
Instituição / Organização
2016/06/07 - 2016/06/08 Computational Approaches to Science and Engineering (2016/06/07 - 2016/06/08)
Conferência (Coorganizador)
Universidade de Aveiro, Portugal
2012/06/06 - 2012/06/09 Quantum Chemical Modeling of Large nanostructures (2012/06/06 - 2012/06/09)
Conferência (Coorganizador)
Universidade de Aveiro, Portugal

Participação em evento

Descrição da atividade
Tipo de evento
Nome do evento
Instituição / Organização
2018/10/01 - 2018/10/01 Chatting with physicists: a round table with students from high-school allowing them to interact with and interview real-life physicists. Chatting with physicists is an yearly event organized by Margarida Facão (UA), within program "Nanotechnology, quantum physics and other unexpected things" at the Summer Academy for high-school students.
Mesa-redonda
Chatting with physicists
Universidade de Aveiro, Portugal

Júri de grau académico

Tema
Tipo de participação
Nome do candidato (Tipo de grau)
Instituição / Organização
2022/12/02 Ab-Initio Study of Hf-based Ruddlesden-Popper Perovskites Maria Carolina de Barros Barbosa (Mestrado)
Universidade do Porto Faculdade de Ciências, Portugal
2022/07/20 Estudo computacional da dopagem da superfície de MXenos com elementos metálicos
Arguente principal
Henrique Rocha (Mestrado)
Universidade de Aveiro, Portugal
2022/02/24 Interacting low-dimensional systems and superconducting phase diagram dependence on density of states
Arguente
Filipe Santos (Doutoramento)
Universidade de Aveiro, Portugal
2020/06/12 Study of h-BN using hybrid density functionals
Arguente principal
Rui Diass (Mestrado)
Universidade do Minho, Portugal
2020 Multiscale modelling and simulation of soft matter systems
Arguente principal
Veniero Lenzi (Doutoramento)
Universidade do Minho, Portugal
2019/02/28 Propriedades electrónicas de monocamadas de nitreto de boro (Electronic Properties of boron nitride monolayers)
Arguente principal
João Tiago Costa Silva (Mestrado)
Universidade do Minho, Portugal
2019/01/23 Hydrogen passivation of recombination centers in silicon: density functional theory calculations Paulo Santos (Doutoramento)
Universidade de Aveiro, Portugal
2017/10/01 Impurities in Quantum Rings Carlota Carlos (Mestrado)
Universidade de Aveiro, Portugal

Arbitragem científica em conferência

Nome da conferência Local da conferência
2023/11/27 - 2023/11/28 Quantum Espresso: Applications for Material Sciences and Chemistry University of Evora
2022/09/11 - 2022/09/16 International Conference on Silicon Carbide and related Materials (ICSCRM) Congress Centre in Davos, Switzerland
2021/03/05 - 2022 22nd International Vacuum Congress (IVC-22), held in Sapporo, Japan in September 2022

Comissão de avaliação

Descrição da atividade
Tipo de assessoria
Instituição / Organização Entidade financiadora
2018/10/01 - 2018/10/20 Research proposals submitted to the Executive Government Agency of the National Science Centre in Poland
Avaliador
National Science Centre in Poland, Polónia National Science Centre in Poland
2016/06/04 - 2016/06/04 Member of the Evaluation Panel for the prize "Best Poster" presented during the ResearchDay-2016 at the University of Aveiro
Avaliador
Universidade de Aveiro, Portugal
2015/07/05 - 2015/07/05 External Expert within the panel of Nanotechnology, for the evaluation process within the call for grants to support PhD and Post-doctoral studies, by the Fundação para a Ciência e a Tecnologia in 2015.
Especialista
Fundação para a Ciência e a Tecnologia, Portugal Fundação para a Ciência e a Tecnologia

Curso / Disciplina lecionado

Disciplina Curso (Tipo) Instituição / Organização
2019/09/16 - 2019/11/11 Analysis and Simulation of Quantum Systems (Mestrado) Universidade de Aveiro, Portugal
2019/05/07 - 2019/05/28 Hands-on sessions on density functional calculations of the electronic structure of solids, surfaces and nanostructures (Doutoramento) Universidade do Minho, Portugal
2018 - 2018 DAEPHYS 2018 School on Physical Characterization of Materials (Doutoramento) Universidade de Aveiro, Portugal
2004 - 2007 Aplicativos para Ciências e Engenharias (ACE) (Licenciatura) Universidade de Aveiro, Portugal
2004 - 2007 Introdução aos Conceitos da Física (ICF) (Licenciatura) Universidade de Aveiro, Portugal

Entrevista (jornal / revista)

Descrição da atividade Jornal / Forum
2019/06/21 Defect behind early degradation of solar cells revealed. Defect behind early degradation of solar cells revealed. Boron dopants form electron traps that sap efficiency in silicon solar panels within hours of installation. AIP Physics Today
2018 Studying electron interactions in the mineral hydroxyapatite, scientists from the I3N-UA find a highly dispersive conduction band, adding anisotropic conductivity to its known properties and expanding its potential applications. Published in AIP SciLight on 16th April 2018 (doi:10.1063/1.5035299) American Institute of Physics SciLight

Entrevista / Programa (rádio / tv)

Programa Tema
2015 - 2015 Antena 1, Program “Click” To improve what we have been offered by nature, replacing the periodic table (which we can use to fabricate conventional materials and molecules), by a catalogue of nanoparticles, to be employed as building blocks of new meta-materials with unprecedented functionality. This was the subject addressed in this program, which is being investigated by José Coutinho, Principal Investigator at the I3N-UA.

Membro de associação

Nome da associação Tipo de participação
2023/09 - Atual Research line "Ab-initio Condenser Matter” of the Theoretical and Computational Group at the i3N/Aveiro Coordinator

Membro de comissão

Descrição da atividade
Tipo de participação
Instituição / Organização
2023/09 - Atual Member of the Scientific Committee of the Associate Laboratory i3N at the University of Aveiro
Membro
Universidade de Aveiro, Portugal

Instituto de Nanoestruturas Nanomodelação e Nanofabricação, Portugal
2023/09 - Atual Vice-Coordinator of the Theoretical Physics Group of the i3N Laboratory at the University of Aveiro
Presidente / Vice-presidente
Universidade de Aveiro, Portugal

Instituto de Nanoestruturas Nanomodelação e Nanofabricação, Portugal
2015 - Atual Secretary of the Physics Department Council, University of Aveiro
Outro
Universidade de Aveiro, Portugal
2015 - Atual Secretary of the Restricted Commission of the Physics Department, University of Aveiro
Outro
Universidade de Aveiro, Portugal
2016 - 2018 Member of the Commission for Research and Development of the Scientific Council at University of Aveiro
Membro
Universidade de Aveiro, Portugal
2016 - 2018 Member of the Scientific Council at the University of Aveiro, elected by the circumscription of Researchers at the University of Aveiro.
Membro
Universidade de Aveiro, Portugal
2016 - 2018 Member of the Management Committee of the "MultiComp": Multi-Functional Nano-Carbon Composite Materials Network COST-CA15107 Action
Membro
European Commission, Bélgica
2015 - 2018 Member of the Management Committee of the “MULTISCALESOLAR” – Multiscale in modelling and validation for solar photovoltaics COST-MP1406 Action
Membro
European Commission, Bélgica
2009 - 2013 Member of the Management Committee of the “NanoTP” – Designing novel materials for nanodevices: From Theory to Practice COST-MP0901 Action
Membro
European Commission, Bélgica

Outro júri / avaliação

Descrição da atividade Instituição / Organização
2023/11/03 - Atual Main opponent of the PhD thesis plan of Maria Beatriz Candeias, “Highly Efficient and Flexible Thin Film Epitaxial Silicon/Perovskite Tandem Solar Cells”, Department of Physics, University of Aveiro, Rui N. Pereira (Supervisor), J. Leitão (Co-Supervisor), 13/11/2023. Universidade de Aveiro, Portugal
2023/02/24 - Atual Main opponent of the PhD Essay of Miguel Alexandre, "Quantum Nanostructured Dots-in-Host Perovskite Solar Cells", Orientador: Prof. Manuel Mendes, Co-Orientador: Prof. Rodrigo Martins Universidade NOVA de Lisboa Faculdade de Ciências e Tecnologia, Portugal
2022/05/06 - Atual Jury member as main opponent of the PhD Essay (MAP-Fis) by James Caleb Peters, University of Minho. Universidade do Minho, Portugal
2018/02/01 - 2018/02/01 Project of the PhD Thesis "Study of the oxidation mechanisms of Zn:Fe bimetallic nanoparticles", proposed by António Castro, within the Doctoral Program in Materials Engineering, University of Minho. Universidade do Minho, Portugal
2016/10/01 - 2016/10/01 Project of the PhD Thesis "Exploring the Potential of Silicon Nanocrystals and Light Scattering Textures for Solar Cell Applications", by Bruno Falcão, within the Doctoral Program in Physics Engineering, University of Aveiro Universidade de Aveiro, Portugal

Tutoria

Tópico Nome do aluno
2018 - 2018 Postdoc: First-principles investigation of interstitial-related defects in SiC José Daniel Gouveia
2017 - 2017 Postdoc: Ab-initio modeling of magnetic iron impurities in hydroxyapatite Ekaterina Paramonova
2017 - 2017 Research Visit: Density-functional modeling of the migration of the carbon vacancy in SiC Kamel Demmouche
2017 - 2017 Research Visit: Calculation of deep-level transient spectroscopy data by first-principles Tomislav Brodar
2017 - 2017 Research Visit: Investigation of the optical response of hydroxyapatite using many-body perturbation methods Leon Avakian
2017 - 2017 Postdoc: Controlled and atomically precise modification of atomic structure of clean Si(331) surfaces Ruslan Zhachuk
2015 - 2015 Postdoc: Electronic properties of metal-silicide clusters Si and their contribution to non-radiative recombination in solar silicon Hugo Pinto
2013 - 2015 Posdoc: Electronic and dynamical properties of early transition-metal contaminants in solar silicon Apostolos Marinopoulus
2011 - 2012 Postdoc: Nature of height contrast between Si and Ge in scanning tunneling microscopy when using Bi as surfactant Ruslan Zhachuk
2010 - 2011 Posdoc: Dopant-surface interactions in silicon nanoclusters Alexandra Carvalho