First-principles study on native point defects of cubic cuprite Ag2O

Using the first-principles calculations, we have systematically investigated the atomic configurations, electronic structures, formation energies and transition energies of native point defects in cuprite Ag2O. Under the conditions of Ag-rich, we find that the oxygen vacancy (V O) and the oxygen int...
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Autor*in:	Yin, Yuan [verfasserIn] Chen, Guangde Duan, Xiangyang Ye, Honggang Jin, Wentao Zhu, Youzhang Wu, Yelong

Format:	Artikel
Sprache:	Englisch

Erschienen:	2016

Rechteinformationen:	Nutzungsrecht: © Author(s)

Übergeordnetes Werk:	Enthalten in: Journal of applied physics - Melville, NY : AIP, 1937, 120(2016), 21
Übergeordnetes Werk:	volume:120 ; year:2016 ; number:21

Links:	Volltext Link aufrufen

DOI / URN:	10.1063/1.4971764

Katalog-ID:	OLC1988184150

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520			\|a Using the first-principles calculations, we have systematically investigated the atomic configurations, electronic structures, formation energies and transition energies of native point defects in cuprite Ag2O. Under the conditions of Ag-rich, we find that the oxygen vacancy (V O) and the oxygen interstitial (O i ) have the lowest formation energies in p-type and n-type conditions, respectively. Silver vacancy (V Ag) acts as a shallow acceptor, which has high formation energy in p-type sample. Oxygen anti-site (OAg) is the most stable state and acts as an acceptor-type point defect in the O-rich conditions. Ag interstitial (Ag i ) is a shallow donor, which can be formed easily in the Ag-rich conditions. Moreover, we study the band offsets of heterojunction between Ag2O in cuprite structure and ZnO, GaN, and AlN in the wurtzite structure. These results would provide guidance for the experimental studies of point defects in cuprite Ag2O.
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allfields	10.1063/1.4971764 doi PQ20170501 (DE-627)OLC1988184150 (DE-599)GBVOLC1988184150 (PRQ)c1292-9c39031bd32118c5304166ae6a63b5e6985acd0a8f72cb4ff80bf28235138f340 (KEY)0076740920160000120002100000firstprinciplesstudyonnativepointdefectsofcubiccup DE-627 ger DE-627 rakwb eng 530 DE-600 Yin, Yuan verfasserin aut First-principles study on native point defects of cubic cuprite Ag2O 2016 Text txt rdacontent ohne Hilfsmittel zu benutzen n rdamedia Band nc rdacarrier Using the first-principles calculations, we have systematically investigated the atomic configurations, electronic structures, formation energies and transition energies of native point defects in cuprite Ag2O. Under the conditions of Ag-rich, we find that the oxygen vacancy (V O) and the oxygen interstitial (O i ) have the lowest formation energies in p-type and n-type conditions, respectively. Silver vacancy (V Ag) acts as a shallow acceptor, which has high formation energy in p-type sample. Oxygen anti-site (OAg) is the most stable state and acts as an acceptor-type point defect in the O-rich conditions. Ag interstitial (Ag i ) is a shallow donor, which can be formed easily in the Ag-rich conditions. Moreover, we study the band offsets of heterojunction between Ag2O in cuprite structure and ZnO, GaN, and AlN in the wurtzite structure. These results would provide guidance for the experimental studies of point defects in cuprite Ag2O. Nutzungsrecht: © Author(s) Chen, Guangde oth Duan, Xiangyang oth Ye, Honggang oth Jin, Wentao oth Zhu, Youzhang oth Wu, Yelong oth Enthalten in Journal of applied physics Melville, NY : AIP, 1937 120(2016), 21 (DE-627)129079030 (DE-600)3112-4 (DE-576)014411652 0021-8979 nnns volume:120 year:2016 number:21 http://dx.doi.org/10.1063/1.4971764 Volltext http://dx.doi.org/10.1063/1.4971764 GBV_USEFLAG_A SYSFLAG_A GBV_OLC SSG-OLC-PHY GBV_ILN_21 GBV_ILN_59 GBV_ILN_70 GBV_ILN_2004 GBV_ILN_2279 GBV_ILN_4319 AR 120 2016 21
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allfields_unstemmed	10.1063/1.4971764 doi PQ20170501 (DE-627)OLC1988184150 (DE-599)GBVOLC1988184150 (PRQ)c1292-9c39031bd32118c5304166ae6a63b5e6985acd0a8f72cb4ff80bf28235138f340 (KEY)0076740920160000120002100000firstprinciplesstudyonnativepointdefectsofcubiccup DE-627 ger DE-627 rakwb eng 530 DE-600 Yin, Yuan verfasserin aut First-principles study on native point defects of cubic cuprite Ag2O 2016 Text txt rdacontent ohne Hilfsmittel zu benutzen n rdamedia Band nc rdacarrier Using the first-principles calculations, we have systematically investigated the atomic configurations, electronic structures, formation energies and transition energies of native point defects in cuprite Ag2O. Under the conditions of Ag-rich, we find that the oxygen vacancy (V O) and the oxygen interstitial (O i ) have the lowest formation energies in p-type and n-type conditions, respectively. Silver vacancy (V Ag) acts as a shallow acceptor, which has high formation energy in p-type sample. Oxygen anti-site (OAg) is the most stable state and acts as an acceptor-type point defect in the O-rich conditions. Ag interstitial (Ag i ) is a shallow donor, which can be formed easily in the Ag-rich conditions. Moreover, we study the band offsets of heterojunction between Ag2O in cuprite structure and ZnO, GaN, and AlN in the wurtzite structure. These results would provide guidance for the experimental studies of point defects in cuprite Ag2O. Nutzungsrecht: © Author(s) Chen, Guangde oth Duan, Xiangyang oth Ye, Honggang oth Jin, Wentao oth Zhu, Youzhang oth Wu, Yelong oth Enthalten in Journal of applied physics Melville, NY : AIP, 1937 120(2016), 21 (DE-627)129079030 (DE-600)3112-4 (DE-576)014411652 0021-8979 nnns volume:120 year:2016 number:21 http://dx.doi.org/10.1063/1.4971764 Volltext http://dx.doi.org/10.1063/1.4971764 GBV_USEFLAG_A SYSFLAG_A GBV_OLC SSG-OLC-PHY GBV_ILN_21 GBV_ILN_59 GBV_ILN_70 GBV_ILN_2004 GBV_ILN_2279 GBV_ILN_4319 AR 120 2016 21
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title_sort	first-principles study on native point defects of cubic cuprite ag2o
title_auth	First-principles study on native point defects of cubic cuprite Ag2O
abstract	Using the first-principles calculations, we have systematically investigated the atomic configurations, electronic structures, formation energies and transition energies of native point defects in cuprite Ag2O. Under the conditions of Ag-rich, we find that the oxygen vacancy (V O) and the oxygen interstitial (O i ) have the lowest formation energies in p-type and n-type conditions, respectively. Silver vacancy (V Ag) acts as a shallow acceptor, which has high formation energy in p-type sample. Oxygen anti-site (OAg) is the most stable state and acts as an acceptor-type point defect in the O-rich conditions. Ag interstitial (Ag i ) is a shallow donor, which can be formed easily in the Ag-rich conditions. Moreover, we study the band offsets of heterojunction between Ag2O in cuprite structure and ZnO, GaN, and AlN in the wurtzite structure. These results would provide guidance for the experimental studies of point defects in cuprite Ag2O.
abstractGer	Using the first-principles calculations, we have systematically investigated the atomic configurations, electronic structures, formation energies and transition energies of native point defects in cuprite Ag2O. Under the conditions of Ag-rich, we find that the oxygen vacancy (V O) and the oxygen interstitial (O i ) have the lowest formation energies in p-type and n-type conditions, respectively. Silver vacancy (V Ag) acts as a shallow acceptor, which has high formation energy in p-type sample. Oxygen anti-site (OAg) is the most stable state and acts as an acceptor-type point defect in the O-rich conditions. Ag interstitial (Ag i ) is a shallow donor, which can be formed easily in the Ag-rich conditions. Moreover, we study the band offsets of heterojunction between Ag2O in cuprite structure and ZnO, GaN, and AlN in the wurtzite structure. These results would provide guidance for the experimental studies of point defects in cuprite Ag2O.
abstract_unstemmed	Using the first-principles calculations, we have systematically investigated the atomic configurations, electronic structures, formation energies and transition energies of native point defects in cuprite Ag2O. Under the conditions of Ag-rich, we find that the oxygen vacancy (V O) and the oxygen interstitial (O i ) have the lowest formation energies in p-type and n-type conditions, respectively. Silver vacancy (V Ag) acts as a shallow acceptor, which has high formation energy in p-type sample. Oxygen anti-site (OAg) is the most stable state and acts as an acceptor-type point defect in the O-rich conditions. Ag interstitial (Ag i ) is a shallow donor, which can be formed easily in the Ag-rich conditions. Moreover, we study the band offsets of heterojunction between Ag2O in cuprite structure and ZnO, GaN, and AlN in the wurtzite structure. These results would provide guidance for the experimental studies of point defects in cuprite Ag2O.
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container_issue	21
title_short	First-principles study on native point defects of cubic cuprite Ag2O
url	http://dx.doi.org/10.1063/1.4971764
remote_bool	false
author2	Chen, Guangde Duan, Xiangyang Ye, Honggang Jin, Wentao Zhu, Youzhang Wu, Yelong
author2Str	Chen, Guangde Duan, Xiangyang Ye, Honggang Jin, Wentao Zhu, Youzhang Wu, Yelong
ppnlink	129079030
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author2_role	oth oth oth oth oth oth
doi_str	10.1063/1.4971764
up_date	2024-07-03T16:53:46.769Z
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First-principles study on native point defects of cubic cuprite Ag2O

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