Structural and electronic properties of graphene–ZnO interfaces: dispersion-corrected density functional theory investigations

Detailed first-principles computations were performed on the geometric and electronic properties of the interfaces between graphene and ZnO polar surfaces. A notable van der Waals force exists at the interface, and charge transfer occurs between graphene and ZnO as a result of the difference in their work functions. The Dirac point of graphene remains intact despite its adsorption on ZnO, implying that its interaction with ZnO does not affect the superior conductivity of graphene. Excited electrons within the energy range of 0–3 eV (versus Fermi energy) in the hybrid systems are mainly accumulated on graphene. The computations provide a theoretical explanation for the good performance of graphene/ZnO hybrid materials in photocatalysts and solar cells.