Hexagonal Janus Zn2XY (X=S, Se; Y[dbnd]Se, Te; X≠Y) monolayers: A high-performance photocatalyst for water splitting

Abstract

Efficient photocatalytic water splitting is of holds paramount importance in addressing contemporary energy and environmental challenges. The emergence of symmetry-deficient Janus two-dimensional materials has opened new avenues for advancing the field of photocatalytic hydrogen production. Using first-principles calculations, we investigated a novel Janus Zn2XY (X = S, Se; YSe, Te; X≠Y) monolayer. The results demonstrate exceptional structural stability and favorable characteristics for water splitting, including direct band gaps and optimal band edge alignment. Spatially separating band edge states and the intrinsic vertical electric field effectively suppress the recombination rate of photogenerated electron-hole pairs. Strain engineering enhances the monolayer's capacity for visible light absorption. Furthermore, All Janus monolayers exhibit an impressive electron mobility of 103 cm2/V/s, with Janus Zn2STe and Zn2SeTe monolayers reaching 16.28% and 16.34% Solar-to-hydrogen (STH) efficiencies, respectively. These findings showcase the superior performance of Janus Zn2XY in water splitting and guide future experimental endeavors.