▎ 摘　　要

First-principles calculation based on density functional theory (DFT) was performed to investigate the enhanced photocatalytic mechanism and electronic properties of hexagonal boron nitride (h-BN) sheet by coupling with reduced graphene oxide (RGO) or reduced graphene fluorid (RGF). It is demonstrated that the combination of h-BN with RGO(F) is thermodynamically favorable. The spatial configurations of O and F atoms played a key role in modifying the electronic structure and properties of h-BN/RGO(F) composites. The interaction between h-BN and RGO(F) sheets caused charge accumulation on the side of h-BN layer and charge depletion on the lower side of RGO(F) sheet. There formed a heterjunction between the interface, which could improve the separation efficiency of photogenerated carriers and inhibit their combination. Both valence band edge and conduction band edge positions of h-BN/RGO(F) composites were characterized to illustrate the enhanced oxidation-reduction performance mechanism. The theoretical investigation could provide valuable information for thoroughly understanding the mechanism of the exceptional performance of h-BN/RGO(F) composites compared to the h-BN sheet.