Redirecting focus in CuInSe2 research towards selenium-related defects

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Journal Title
Journal ISSN
Volume Title
School of Science | A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
Date
2012
Major/Subject
Mcode
Degree programme
Language
en
Pages
165115/1-5
Series
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
Other note
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.