Photoinduced Carrier Dynamics at the Interface of Black Phosphorus and Bismuth Vanadate

Two-dimensional (2D) heterostructures of black phosphorus (BP)/bismuth vanadate (BVO) have attracted much attention due to their potential uses in photocatalytic water splitting. However, the interfacial photoinduced electron- and hole-transfer dynamics are not explored computationally. Herein, we have used density functional theory (DFT) calculations and DFT-based fewest-switches surface-hopping dynamics simulations to investigate the...