First-principles study of nitrogen-doped CuAlO <inf>2</inf>

Xu, Y; Ao, ZM; Yuan, DW

First-principles study of nitrogen-doped CuAlO <inf>2</inf>

Xu, Y Ao, ZM

Yuan, DW

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Publication Type:: Journal Article
Citation:: Physics Letters, Section A: General, Atomic and Solid State Physics, 2012, 376 (38-39), pp. 2613 - 2616
Issue Date:: 2012-08-06

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Field	Value	Language
dc.contributor.author	Xu, Y	en_US
dc.contributor.author	Ao, ZM https://orcid.org/0000-0003-0333-3727	en_US
dc.contributor.author	Yuan, DW	en_US
dc.date.issued	2012-08-06	en_US
dc.identifier.citation	Physics Letters, Section A: General, Atomic and Solid State Physics, 2012, 376 (38-39), pp. 2613 - 2616	en_US
dc.identifier.issn	0375-9601	en_US
dc.identifier.uri	http://hdl.handle.net/10453/113852
dc.description.abstract	The electronic structure and formation energies of N-doped CuAlO 2 are studied using first-principles calculations. It is found that, when a N atom is doped into CuAlO 2, the N atom prefers to substitute an O atom rather than to occupy an interstitial site of the Cu layer. The N O acts as a shallow accepter while the N i acts as a deep accepter. The results of the electronic structure show that the N-doping doesnt alter the band gap of CuAlO 2 for the both cases. In the substitutional case, the N impurity states occur at the top of valance band maximum (VBM), which provides holes and increases the p-type conductivity. However, in the interstitial case, the N impurity states occur in the middle of the band gap, which are more localized and this indicates that it is not good for p-type conductivity. © 2012 Elsevier B.V.	en_US
dc.relation.ispartof	Physics Letters, Section A: General, Atomic and Solid State Physics	en_US
dc.relation.isbasedon	10.1016/j.physleta.2012.07.009	en_US
dc.subject.classification	Fluids & Plasmas	en_US
dc.title	First-principles study of nitrogen-doped CuAlO <inf>2</inf>	en_US
dc.type	Journal Article
utslib.citation.volume	38-39	en_US
utslib.citation.volume	376	en_US
utslib.for	01 Mathematical Sciences	en_US
utslib.for	02 Physical Sciences	en_US
pubs.embargo.period	Not known	en_US
pubs.organisational-group	/University of Technology Sydney
pubs.organisational-group	/University of Technology Sydney/Faculty of Science
pubs.organisational-group	/University of Technology Sydney/Faculty of Science/School of Mathematical and Physical Sciences
pubs.organisational-group	/University of Technology Sydney/Strength - CCET - Centre for Clean Energy Technology
utslib.copyright.status	closed_access
pubs.issue	38-39	en_US
pubs.publication-status	Published	en_US
pubs.volume	376	en_US

Abstract:

The electronic structure and formation energies of N-doped CuAlO 2 are studied using first-principles calculations. It is found that, when a N atom is doped into CuAlO 2, the N atom prefers to substitute an O atom rather than to occupy an interstitial site of the Cu layer. The N O acts as a shallow accepter while the N i acts as a deep accepter. The results of the electronic structure show that the N-doping doesnt alter the band gap of CuAlO 2 for the both cases. In the substitutional case, the N impurity states occur at the top of valance band maximum (VBM), which provides holes and increases the p-type conductivity. However, in the interstitial case, the N impurity states occur in the middle of the band gap, which are more localized and this indicates that it is not good for p-type conductivity. © 2012 Elsevier B.V.

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http://hdl.handle.net/10453/113852