Redirecting focus in CuInSe2research towards selenium-related defects

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.