▎ 摘　　要

We investigated the effects of vacancy defect and heteroatom doped (B, N, and Si) on the properties of the graphene/Al (111) interface by using density functional theory. The results show that the interface binding energy can be changed by vacancy defect and heteroatom doped. B-doped can reduce the interface interlayer distance. It is found that the defect or heteroatom doped can improve the charge transport and orbital hybridization ability in the interface. It shows that the bonding strength of the graphene/Al interface can be controlled by graphene modification, which can improve the performance of the graphene/Al interface for optoelectronic devices.