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Redirecting focus in CuInSe2 research towards selenium-related defects


Oikkonen, L E; Ganchenkova, M G; Seitsonen, A P; Nieminen, R M (2012). Redirecting focus in CuInSe2 research towards selenium-related defects. Physical Review B (Condensed Matter and Materials Physics), 86(16):165115.

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 V-Cu or In-Cu 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.

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 V-Cu or In-Cu 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.

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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
Language:English
Date:2012
Deposited On:21 Jan 2013 13:10
Last Modified:07 Dec 2017 18:11
Publisher:American Physical Society
ISSN:1098-0121
Publisher DOI:https://doi.org/10.1103/PhysRevB.86.165115

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