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
Defectos intrínsecos
Niveles de defectos
Dopaje de agujeros
- Rights
- openAccess
- License
- Atribución-NoComercial-SinDerivadas 2.5 Colombia
| Summary: | 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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