Nonstoichiometry and hole doping in NiO
ABSTRACT: We have study by means of DFT+U and thermodynamic calculations the doping response of the p-type transparent oxide NiO. We have found from the calculated defect formation enthalpies that Ni vacancy, not the O interstitial, is the main source of nonstoichiometry in NiO. On the other hand, t...
- Autores:
-
Osorio Guillén, Jorge Mario
Lany, Stephan
Zunger, Alex
- Tipo de recurso:
- Article of investigation
- Fecha de publicación:
- 2010
- Institución:
- Universidad de Antioquia
- Repositorio:
- Repositorio UdeA
- Idioma:
- eng
- OAI Identifier:
- oai:bibliotecadigital.udea.edu.co:10495/7998
- Acceso en línea:
- http://hdl.handle.net/10495/7998
http://dx.doi.org/10.1063/1.3295330
- Palabra clave:
- Óxido de níquel
Energías de formación
Dopaje de huecos
- Rights
- openAccess
- License
- http://creativecommons.org/licenses/by-nc-nd/2.5/co/
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Nonstoichiometry and hole doping in NiO |
| title |
Nonstoichiometry and hole doping in NiO |
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Nonstoichiometry and hole doping in NiO Óxido de níquel Energías de formación Dopaje de huecos |
| title_short |
Nonstoichiometry and hole doping in NiO |
| title_full |
Nonstoichiometry and hole doping in NiO |
| title_fullStr |
Nonstoichiometry and hole doping in NiO |
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Nonstoichiometry and hole doping in NiO |
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Nonstoichiometry and hole doping in NiO |
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Osorio Guillén, Jorge Mario Lany, Stephan Zunger, Alex |
| dc.contributor.author.none.fl_str_mv |
Osorio Guillén, Jorge Mario Lany, Stephan Zunger, Alex |
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Ciencia de los Materiales |
| dc.subject.proposal.spa.fl_str_mv |
Óxido de níquel Energías de formación Dopaje de huecos |
| topic |
Óxido de níquel Energías de formación Dopaje de huecos |
| description |
ABSTRACT: We have study by means of DFT+U and thermodynamic calculations the doping response of the p-type transparent oxide NiO. We have found from the calculated defect formation enthalpies that Ni vacancy, not the O interstitial, is the main source of nonstoichiometry in NiO. On the other hand, the calculated free-hole concentration at room temperature of pure NiO remains very low compared to the concentration of Ni vacancies; this is due to the too large ionization energy of the Ni vacancy. The free-hole concentration can be strongly increased by extrinsic dopants with a more shallow donor as it is illustrated for the case of Li. |
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2017-08-22T21:23:55Z |
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2017-08-22T21:23:55Z |
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Osorio Guillén, J. M., Lany, S., & Zunger, A. (2010). Nonstoichiometry and hole doping in NiO. AIP Conference Proceedings. 1199(1), 128-129.DOI: http://dx.doi.org/10.1063/1.3295330 |
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http://hdl.handle.net/10495/7998 |
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http://dx.doi.org/10.1063/1.3295330 |
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1935-0465 |
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Osorio Guillén, J. M., Lany, S., & Zunger, A. (2010). Nonstoichiometry and hole doping in NiO. AIP Conference Proceedings. 1199(1), 128-129.DOI: http://dx.doi.org/10.1063/1.3295330 1551-7616 1935-0465 |
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Osorio Guillén, Jorge MarioLany, StephanZunger, AlexCiencia de los Materiales2017-08-22T21:23:55Z2017-08-22T21:23:55Z2010Osorio Guillén, J. M., Lany, S., & Zunger, A. (2010). Nonstoichiometry and hole doping in NiO. AIP Conference Proceedings. 1199(1), 128-129.DOI: http://dx.doi.org/10.1063/1.32953301551-7616http://hdl.handle.net/10495/7998http://dx.doi.org/10.1063/1.32953301935-0465ABSTRACT: We have study by means of DFT+U and thermodynamic calculations the doping response of the p-type transparent oxide NiO. We have found from the calculated defect formation enthalpies that Ni vacancy, not the O interstitial, is the main source of nonstoichiometry in NiO. On the other hand, the calculated free-hole concentration at room temperature of pure NiO remains very low compared to the concentration of Ni vacancies; this is due to the too large ionization energy of the Ni vacancy. 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