Electronic Structure and Photocatalytic Water Splitting Application of a New Type II g-ZnO/Ga2SSe van der waals Heterostructure.

The aggravation of the energy crisis makes it particularly important to develop catalysts that can efficiently enhance visible-light-catalyzed water splitting. We predict the potential of a type II van der Waals (vdW) g-ZnO/Ga2SSe heterostructure as an efficient photocatalyst based on density functional theory and analyze its optoelectronic and structural properties in this study. The results indicate that the g-ZnO/Ga2SSe heterostructure is a direct bandgap semiconductor, and the redistribution of charges on the layer interface will form a weak built-in electric field, which effectively inhibits the recombination of photon–hole pairs and improves the carrier mobility. More deeply, its suitable band gap and band edge positions can meet the requirements of water split oxidation and reduction reactions in the common pH range. This indicates that the g-ZnO/Ga2SSe vdW heterostructure has great potential to become an efficient photocatalyst for water splitting, which can provide a certain basis for the development of novel visible light-catalyzed water splitting catalysts. [ABSTRACT FROM AUTHOR]