Two-Dimensional ScCCl/XSe(X=Mo, Pt) van der Waals Heterojunctions: Promising Photocatalytic Hydrogen Evolution Materials.

In the field of photocatalysis, new heterojunction materials are increasingly explored to achieve efficient energy conversion and environmental catalysis under visible light and sunlight. This paper presents a study on two newly constructed two-dimensional van der Waals heterojunctions, ScCCl/MoSe and ScCCl/PtSe, using density-functional theory. The study includes a systematic investigation of their geometrical structure, electronic properties, and optical properties.