Redirecting focus in CuInSe2 research towards selenium-related defects
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© 2012 American Physical Society (APS). This is the accepted version of the following article: Oikkonen, L. E. & Ganchenkova, M. G. & Seitsonen, A. P. & Nieminen, Risto M. 2012. Redirecting focus in CuInSe2 research towards selenium-related defects. Physical Review B. Volume 86, Issue 16. 165115/1-5. ISSN 1550-235X (electronic). DOI: 10.1103/physrevb.86.165115, which has been published in final form at http://journals.aps.org/prb/abstract/10.1103/PhysRevB.86.165115.
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School of Science |
A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
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Date
2012
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Language
en
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165115/1-5
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Physical Review B, Volume 86, Issue 16
Abstract
Density-functional-theory calculations have often been used to interpret experimental observations of defects in CuInSe2 (CIS). In this work, we bring back under scrutiny conclusions drawn from earlier calculations employing the (semi)local-density approximation. We present hybrid-functional results showing that copper- or indium-related defects such as VCu or InCu do not create charge transition levels within the band gap in CIS. Instead, deep levels in CIS can only arise from selenium-related defects, which act as recombination centers in this material.Description
Keywords
point defects, density-functional theory
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Citation
Oikkonen, L. E. & Ganchenkova, M. G. & Seitsonen, A. P. & Nieminen, Risto M. 2012. Redirecting focus in CuInSe2 research towards selenium-related defects. Physical Review B. Volume 86, Issue 16. 165115/1-5. ISSN 1550-235X (electronic). DOI: 10.1103/physrevb.86.165115.