• 文献标题:   Adhesion and electronic structure of graphene on hexagonal boron nitride substrates
  • 文献类型:   Article
  • 作  者:   SACHS B, WEHLING TO, KATSNELSON MI, LICHTENSTEIN AI
  • 作者关键词:  
  • 出版物名称:   PHYSICAL REVIEW B
  • ISSN:   2469-9950 EI 2469-9969
  • 通讯作者地址:   Univ Hamburg
  • 被引频次:   183
  • DOI:   10.1103/PhysRevB.84.195414
  • 出版年:   2011

▎ 摘  要

We investigate the adsorption of graphene sheets on h-BN substrates by means of first-principles calculations in the framework of adiabatic connection fluctuation-dissipation theory in the random-phase approximation. We obtain adhesion energies for different crystallographic stacking configurations and show that the interlayer bonding is due to long-range van der Waals forces. The interplay of elastic and adhesion energies is shown to lead to stacking disorder and moire structures. Band-structure calculations reveal substrate induced mass terms in graphene, which change their sign with the stacking configuration. The dispersion, absolute band gaps, and the real-space shape of the low-energy electronic states in the moire structures are discussed. We find that the absolute band gaps in the moire structures are at least an order of magnitude smaller than the maximum local values of the mass term. Our results are in agreement with recent scanning tunneling microscopy experiments.