Permanent URL to this publication: http://dx.doi.org/10.5167/uzh-51641
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.
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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.
|Item Type:||Journal Article, refereed, original work|
|Communities & Collections:||07 Faculty of Science > Department of Chemistry|
|Deposited On:||03 Jan 2012 13:34|
|Last Modified:||12 Jul 2014 17:55|
|Publisher:||Institute of Physics Publishing|
|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|
|Other Identification Number:||ISI:000296157900002|
|Citations:||Web of Science®. Times Cited: 11|
Scopus®. Citation Count: 9
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