Authors
Shiyou Chen, XG Gong, Aron Walsh, Su-Huai Wei
Publication date
2009/1
Journal
Applied Physics Letters
Volume
94
Issue
4
Pages
041903-041903-3
Publisher
AIP
Description
The structural and electronic properties of Cu 2 ZnSnS 4 and Cu 2 ZnSnSe 4 are studied using first-principles calculations. We find that the low energy crystal structure obeys the octet rule and is the kesterite (KS) structure. However, the stannite or partially disordered KS structures can also exist in synthesized samples due to the small energy cost. We find that the dependence of the band structure on the (Cu, Zn) cation ordering is weak and predict that the band gap of Cu 2 ZnSnSe 4 should be on the order of 1.0 eV and not 1.5 eV as was reported in previous absorption measurements.
Total citations
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