Composition- and Band-Gap-Tunable Synthesis of Wurtzite-Derived Cu<sub>2</sub>ZnSn(S<sub>1–<i>x</i></sub>Se<sub><i>x</i></sub>)<sub>4</sub> Nanocrystals: Theoretical and Experimental Insights
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Abstract
The wurtzite-derived Cu<sub>2</sub>ZnSn(S<sub>1–<i>x</i></sub>Se<sub><i>x</i></sub>)<sub>4</sub> alloys are studied for the first time through combining theoretical calculations and experimental characterizations. <i>Ab initio</i> calculations predict that wurtzite-derived Cu<sub>2</sub>ZnSnS<sub>4</sub> and Cu<sub>2</sub>ZnSnSe<sub>4</sub> 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 <i>x</i> from 0 to 1. A synthetic procedure for the wurtzite-derived Cu<sub>2</sub>ZnSn(S<sub>1–<i>x</i></sub>Se<sub><i>x</i></sub>)<sub>4</sub> 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 <i>ab initio</i> calculations
