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Vacancies in CuInSe(2): new insights from hybrid-functional calculations


Oikkonen, L E; Ganchenkova, M G; Seitsonen, A P; Nieminen, R M (2011). Vacancies in CuInSe(2): new insights from hybrid-functional calculations. Journal of Physics: Condensed Matter, 23(42):422202.

Abstract

We calculate the energetics of vacancies in CuInSe(2) using a hybrid functional (HSE06, HSE standing for Heyd, Scuseria and Ernzerhof), which gives a better description of the band gap compared to (semi)local exchange-correlation functionals. We show that, contrary to present beliefs, copper and indium vacancies induce no defect levels within the band gap and therefore cannot account for any experimentally observed levels. The selenium vacancy is responsible for only one level, namely, a deep acceptor level is an element of(0/2-). We find strong preference for V(Cu) and V(Se) over V(In) under practically all chemical conditions.

We calculate the energetics of vacancies in CuInSe(2) using a hybrid functional (HSE06, HSE standing for Heyd, Scuseria and Ernzerhof), which gives a better description of the band gap compared to (semi)local exchange-correlation functionals. We show that, contrary to present beliefs, copper and indium vacancies induce no defect levels within the band gap and therefore cannot account for any experimentally observed levels. The selenium vacancy is responsible for only one level, namely, a deep acceptor level is an element of(0/2-). We find strong preference for V(Cu) and V(Se) over V(In) under practically all chemical conditions.

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Additional indexing

Item Type:Journal Article, refereed, original work
Communities & Collections:07 Faculty of Science > Department of Chemistry
Dewey Decimal Classification:540 Chemistry
Date:October 2011
Deposited On:03 Jan 2012 13:34
Last Modified:05 Apr 2016 15:08
Publisher:Institute of Physics Publishing
ISSN:0953-8984
Additional Information:This is an author-created, un-copyedited version of an article accepted for publication in Journal of Physics: Condensed Matter. IOP Publishing Ltd is not responsible for any errors or omissions in this version of the manuscript or any version derived from it. The definitive publisher authenticated version is available online at http://dx.doi.org/10.1088/0953-8984/23/42/422202
Publisher DOI:10.1088/0953-8984/23/42/422202
PubMed ID:21970821
Other Identification Number:ISI:000296157900002
Permanent URL: http://doi.org/10.5167/uzh-51641

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