Structural and electronic properties of graphene-ZnO interfaces: dispersion-corrected density functional theory investigations.
作者： Pengtao Xu , Qing Tang , Zhen Zhou
DOI: 10.1088/0957-4484/24/30/305401
关键词:
摘要: Detailed first-principles computations were performed on the geometric and electronic properties of interfaces between graphene ZnO polar surfaces. A notable van der Waals force exists at interface, charge transfer occurs as a result difference in their work functions. The Dirac point remains intact despite its adsorption ZnO, implying that interaction with does not affect superior conductivity graphene. Excited electrons within energy range 0?3?eV (versus Fermi energy) hybrid systems are mainly accumulated provide theoretical explanation for good performance graphene/ZnO materials photocatalysts solar cells.
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