LAUSR

Abstract Interfacial properties of ZnO–graphene were studied through first principles based on density functional theory calculations in this paper. Considering Oxygen polar surface ( 000 1 ¯ ) and zinc polar surface(0001) along ZnO's preferred growth direction, three types of interfacial configuration of O-graphene and Zn-graphene were constructed respectively. We investigated the interface binding energies, mechanical, interface structure and electronic properties of ZnO–graphene. The interfacial properties all can illustrate the contact between ZnO and graphene held together by van der Waals forces. Moreover, the interface binding energies exhibit the most stable interface structure and confirm the interfacial configuration of O-graphene is more stable. With interface distance ranges from 1 A to 5 A, the interface repulsion force is translated into attractive and slowly tends to zero. The interface structures demonstrate that O atoms are more likely to interact with C atoms, the electronic properties show charge transfer occur on graphene surface at the interface distance of 1.8 A, with interface distance continue to decrease, the C O bond become more tightly and charge transfer between surface O atoms and graphene sufficiently.