▎ 摘　　要

We investigated the structural and electrical propertiesof B-,N-, and Si-doped graphene/Cu interfaces through density functionaltheory. B-doping enhances the interfacial bonding strength, N-dopinghas little effect on the interfacial interaction, and Si-Cubonds are formed in the Si-doped interface. The energy bands and densityof states show that the pristine and N-doped graphene/Cu interfacesexhibit n-type semiconductor properties, and the B-doped and Si-dopedgraphene/Cu interfaces exhibit p-type semiconductor properties. Accordingto the Mulliken charge populations and charge properties, B-dopingand Si-doping improve the ability of charge transport and orbitalhybridization at the interface. Graphene doping has a significanteffect on the interfacial work function. This result will help tounderstand the contact between B-, N-, and Si-doped graphene and Cusurfaces and to predict the performance of related micro-nano electronicdevices.