• 文献标题:   Energetics and electronic structure of graphene adsorbed on HfO2(111): Density functional theory calculations
  • 文献类型:   Article
  • 作  者:   KAMIYA K, UMEZAWA N, OKADA S
  • 作者关键词:  
  • 出版物名称:   PHYSICAL REVIEW B
  • ISSN:   1098-0121 EI 1550-235X
  • 通讯作者地址:   Univ Tsukuba
  • 被引频次:   52
  • DOI:   10.1103/PhysRevB.83.153413
  • 出版年:   2011

▎ 摘  要

We report total-energy electronic-structure calculations based on density functional theory performed on graphene adsorbed on the (111) surface of hafnium dioxide (HfO2). We find that the graphene is bound to the HfO2 surface with an interlayer spacing of 3.05 angstrom with a binding energy of about -110 meV per C atom. The electronic structure of the HfO2-adsorbed graphene originates primarily from that of the graphene near the Fermi level. However, a detailed analysis of the electronic structure shows that the linear bands on the Dirac cone are slightly split because of the interaction between the graphene and the HfO2 substrate. The physical origin of this splitting is the hybridization between the p states of the graphene and the O 2p state with Hf d character.