Journal
PHYSICAL REVIEW B
Volume 86, Issue 16, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.86.165115
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Funding
- Academy of Finland through its Centres of Excellence program
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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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