N–Mg dual-acceptor co-doping in CuCrO<inf>2</inf> studied by first-principles calculations

Xu, Y; Nie, GZ; Zou, D; Tang, JW; Ao, Z

N–Mg dual-acceptor co-doping in CuCrO<inf>2</inf> studied by first-principles calculations

Xu, Y Nie, GZ Zou, D Tang, JW Ao, Z

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Publication Type:: Journal Article
Citation:: Physics Letters, Section A: General, Atomic and Solid State Physics, 2016, 380 (45), pp. 3861 - 3865
Issue Date:: 2016-11-25

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Field	Value	Language
dc.contributor.author	Xu, Y	en_US
dc.contributor.author	Nie, GZ	en_US
dc.contributor.author	Zou, D	en_US
dc.contributor.author	Tang, JW	en_US
dc.contributor.author	Ao, Z https://orcid.org/0000-0003-0333-3727	en_US
dc.date.issued	2016-11-25	en_US
dc.identifier.citation	Physics Letters, Section A: General, Atomic and Solid State Physics, 2016, 380 (45), pp. 3861 - 3865	en_US
dc.identifier.issn	0375-9601	en_US
dc.identifier.uri	http://hdl.handle.net/10453/118487
dc.description.abstract	© 2016 Elsevier B.V. In this paper, N–Mg dual-acceptor co-doping in CuCrO2 is investigated by first-principles calculations. The electronic structure and formation energies of Mg substituting Cr-site, N substituting O-site, and co-doping of both Mg on Cr-site and N on O-site in CuCrO2 are calculated. It is found that the structure with N and Mg codoped at the nearest sites has the lowest energy due to a modest attractive interaction between the two dopants. Compared with single N or Mg doped CuCrO2, the N–Mg codoped CuCrO2 has a lower formation energy and shallower transition level. In addition, the total density of states (DOS) analysis shows that more hole states appear above the Fermi level and higher DOS for N–Mg co-doping is obtained in the N–Mg codoped CuCrO2, which is good to enhance the p-type conductivity in CuCrO2.	en_US
dc.relation.ispartof	Physics Letters, Section A: General, Atomic and Solid State Physics	en_US
dc.relation.isbasedon	10.1016/j.physleta.2016.08.029	en_US
dc.subject.classification	Fluids & Plasmas	en_US
dc.title	N–Mg dual-acceptor co-doping in CuCrO<inf>2</inf> studied by first-principles calculations	en_US
dc.type	Journal Article
utslib.citation.volume	45	en_US
utslib.citation.volume	380	en_US
utslib.for	0204 Condensed Matter Physics	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	45	en_US
pubs.publication-status	Published	en_US
pubs.volume	380	en_US

Abstract:

© 2016 Elsevier B.V. In this paper, N–Mg dual-acceptor co-doping in CuCrO2 is investigated by first-principles calculations. The electronic structure and formation energies of Mg substituting Cr-site, N substituting O-site, and co-doping of both Mg on Cr-site and N on O-site in CuCrO2 are calculated. It is found that the structure with N and Mg codoped at the nearest sites has the lowest energy due to a modest attractive interaction between the two dopants. Compared with single N or Mg doped CuCrO2, the N–Mg codoped CuCrO2 has a lower formation energy and shallower transition level. In addition, the total density of states (DOS) analysis shows that more hole states appear above the Fermi level and higher DOS for N–Mg co-doping is obtained in the N–Mg codoped CuCrO2, which is good to enhance the p-type conductivity in CuCrO2.

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http://hdl.handle.net/10453/118487