Computational screening of 2D heterostructures for efficient photocatalytic water splitting

Abstract

In this study, 33 two-dimensional (2D) semiconducting and nonmagnetic materials were screened to identify promising candidates for photocatalytic water splitting. Using density functional theory (DFT), the electronic properties of these materials were analyzed, and four type-II 2D heterostructures─AsP(β)/MoSe₂, GaSe/P(β), SiH/SnSe₂, and Graphane/hC₃B─were identified based on minimal lattice mismatch, atom count, and applied strain. The electronic and optical properties of these heterostructures were evaluated to assess their potential for photocatalytic water splitting. The results suggest that AsP(β)/MoSe₂ is a promising candidate for efficient photocatalytic water splitting under visible light, with absorption coefficients comparable to those of high-performance perovskite solar cells.