Crystal and electronic band structure of Cu2 ZnSn X4 (X=S and Se) photovoltaic absorbers: First-principles insights

Shiyou Chen, X. G. Gong, Aron Walsh, Su Huai Wei

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Abstract

The structural and electronic properties of Cu2 ZnSnS 4 and Cu2 ZnSnSe4 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 ZnSnSe4 should be on the order of 1.0 eV and not 1.5 eV as was reported in previous absorption measurements.

Original languageEnglish
Article number041903
JournalApplied Physics Letters
Volume94
Issue number4
DOIs
StatePublished - 2009

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