Photocatalytic water splitting properties of GeC/InS van der Waals heterostructure: first-principles calculations

Abstract Based on first-principles, we conducted an in-depth study of the GeC/InS van der Waals heterostructure formed by GeC and InS and discussed its structure, electronic properties and optical properties. First, we observe that this heterostructure has negative binding energy, indicating that the interlayer interactions are mainly affected by van der Waals forces. Through band structure and density of state analysis, we confirmed its type-II band alignment characteristics, which means that photogenerated carriers have the ability to automatically separate in space. Moreover, the average charge density difference and Bader charge analysis show that there is a built-in electric field in the heterostructure, and further proves that GeC/InS forms a Z-scheme charge transfer mechanism. Interestingly, the band edge position spans the water redox potential and can fully induce the redox reaction of water splitting, indicating that it is a potential photocatalyst. The high light absorption coefficient shown in the absorption spectrum also further confirms its excellent photocatalytic activity. The most striking thing is that the solar hydrogen production efficiency of GeC/InS heterostructure is as high as 44.39%. Our research demonstrates the theoretical basis for GeC/InS heterostructure as a photocatalyst.