Type‐II van der Waals Heterostructures Based on AsP and Transition Metal Dichalcogenides: Great Promise for Applications in Solar Cell

As an effective means to adjust the properties of 2D materials, type‐II van der Waals (vdW) heterostructures have been under extensive research due to their significantly reduced carrier recombination probability and extended carrier lifetime. Herein, stable vdW heterostructures based on arsenic phosphorus (AsP) and transition metal dichalcogenides are designed. The geometry, electronic, and optical properties for type‐II AsP/MX 2 heterostructures (M = Mo, W; X = S, Se) by first‐principle calculations are systematically explored and their application in solar cell materials is predicted. AsP/MX 2 heterostructures are indirect semiconductors with the quasiparticle bandgap ranging from 1.49 to 2.02 eV. They effectively widen the light absorption of AsP monolayers in visible and ultraviolet regions. It is worth noting that AsP/WSe 2 heterostructure can form a built‐in electric field (0.832 eV Å −1 ) and have a minor exciton binding energy (0.22 eV), suggesting that it is a potential solar cell material. The power conversion efficiency is more than 15%. The results will provide a theoretical basis for sustainable energy applications of AsP‐based vdW heterostructures in the future.