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We studied the energetics, atomic and electronic structure of Na and K extrinsic defects in Cu2ZnSnSe4 by ab initio calculations using the HSE06 hybrid functional. Our results show that (i) among all substitutional positions, the Cu-site is the most favorable position for both Na and K. (ii) The tetrahedrally coordinated interstitial site has a lower formation energy than the octahedrally coordinated...
The chalcopyrite semiconductors CuIn1−xGaxSe2 (CIGS) and CuInSe2 (CIS) are excellent materials for high efficiency and low cost thin-film solar cells. This is due to the effective absorption of the solar spectrum and the inherent resilience to defects and composition fluctuations. Although the CIGS and CIS material in solar cells is highly inhomogeneous and exhibits a lot of different defects, the...
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