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
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Nonstoichiometry and hole doping in NiO |
| title |
Nonstoichiometry and hole doping in NiO |
| spellingShingle |
Nonstoichiometry and hole doping in NiO Óxido de níquel Energías de formación Defectos intrínsecos Niveles de defectos Dopaje de agujeros |
| title_short |
Nonstoichiometry and hole doping in NiO |
| title_full |
Nonstoichiometry and hole doping in NiO |
| title_fullStr |
Nonstoichiometry and hole doping in NiO |
| title_full_unstemmed |
Nonstoichiometry and hole doping in NiO |
| title_sort |
Nonstoichiometry and hole doping in NiO |
| dc.creator.fl_str_mv |
Osorio Guillén, Jorge Mario Lany, Stephan Zunger, Alex |
| dc.contributor.author.none.fl_str_mv |
Osorio Guillén, Jorge Mario Lany, Stephan Zunger, Alex |
| dc.subject.none.fl_str_mv |
Óxido de níquel Energías de formación Defectos intrínsecos Niveles de defectos Dopaje de agujeros |
| topic |
Óxido de níquel Energías de formación Defectos intrínsecos Niveles de defectos Dopaje de agujeros |
| 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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2010 |
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2010 |
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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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1551-7616 |
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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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http://hdl.handle.net/10495/7998 http://dx.doi.org/10.1063/1.3295330 |
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eng |
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The American Physical Society |
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Ciencia de los Materiales |
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Estados Unidos |
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Osorio Guillén, Jorge MarioLany, StephanZunger, Alex2017-08-22T21:23:55Z2017-08-22T21:23:55Z2010Osorio 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. 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.application/pdfengThe American Physical SocietyCiencia de los MaterialesEstados Unidosinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleinfo:eu-repo/semantics/conferenceObjecthttp://purl.org/coar/resource_type/c_2df8fbb1http://purl.org/coar/resource_type/c_c94fhttps://purl.org/redcol/resource_type/ARTArtículo de investigaciónhttp://purl.org/coar/version/c_970fb48d4fbd8a85Atribución-NoComercial-SinDerivadas 2.5 Colombiainfo:eu-repo/semantics/openAccesshttp://creativecommons.org/licenses/by-nc-nd/2.5/co/http://purl.org/coar/access_right/c_abf2https://creativecommons.org/licenses/by-nc-nd/4.0/Óxido de níquelEnergías de formaciónDefectos intrínsecosNiveles de defectosDopaje de agujerosNonstoichiometry and hole doping in NiOAIP Conference Proceedings12812911991ORIGINALOsorioJorge_2010_NonstoichiometryHoleDoping.pdfOsorioJorge_2010_NonstoichiometryHoleDoping.pdfArtículo de investigaciónapplication/pdf84579http://bibliotecadigital.udea.edu.co/bitstream/10495/7998/1/OsorioJorge_2010_NonstoichiometryHoleDoping.pdf443aeb2d8c640844ad199a2ad979def2MD51CC-LICENSElicense_urllicense_urltext/plain; charset=utf-849http://bibliotecadigital.udea.edu.co/bitstream/10495/7998/2/license_url4afdbb8c545fd630ea7db775da747b2fMD52license_textlicense_texttext/html; charset=utf-80http://bibliotecadigital.udea.edu.co/bitstream/10495/7998/3/license_textd41d8cd98f00b204e9800998ecf8427eMD53license_rdflicense_rdfapplication/rdf+xml; charset=utf-80http://bibliotecadigital.udea.edu.co/bitstream/10495/7998/4/license_rdfd41d8cd98f00b204e9800998ecf8427eMD54LICENSElicense.txtlicense.txttext/plain; charset=utf-81748http://bibliotecadigital.udea.edu.co/bitstream/10495/7998/5/license.txt8a4605be74aa9ea9d79846c1fba20a33MD5510495/7998oai:bibliotecadigital.udea.edu.co:10495/79982021-05-16 11:47:29.625Repositorio Institucional Universidad de Antioquiaandres.perez@udea.edu.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 |