Composition- and band-gap-tunable synthesis of wurtzite-derived Cu₂ZnSn(S(1-x)Se(x))₄ nanocrystals: theoretical and experimental insights.

Fan, Feng-Jia; Wu, Liang; Gong, Ming; Liu, Guangyao; Wang, Yi-Xiu; Yu, Shu-Hong; Chen, Shiyou; Wang, Lin-Wang et al. · ACS Nano · 2013

basic_science · Level V

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Abstract

The wurtzite-derived Cu₂ZnSn(S(1-x)Se(x))₄ alloys are studied for the first time through combining theoretical calculations and experimental characterizations. Ab initio calculations predict that wurtzite-derived Cu₂ZnSnS₄ and Cu₂ZnSnSe₄ are highly miscible, and the band gaps of the mixed-anion alloys can be linearly tuned from 1.0 to 1.5 eV through changing the composition parameter x from 0 to 1. A synthetic procedure for the wurtzite-derived Cu₂ZnSn(S(1-x)Se(x))₄ alloy nanocrystals with tunable compositions has been developed. A linear tunable band-gap range of 0.5 eV is observed in the synthesized alloy nanocrystals, which shows good agreement with the ab initio calculations.