• 文献标题:   Why the Band Gap of Graphene Is Tunable on Hexagonal Boron Nitride
  • 文献类型:   Article
  • 作  者:   KAN EJ, REN H, WU F, LI ZY, LU RF, XIAO CY, DENG KM, YANG JL
  • 作者关键词:  
  • 出版物名称:   JOURNAL OF PHYSICAL CHEMISTRY C
  • ISSN:   1932-7447
  • 通讯作者地址:   Nanjing Univ Sci Technol
  • 被引频次:   77
  • DOI:   10.1021/jp2106988
  • 出版年:   2012

▎ 摘  要

The electronic properties of a graphene-boron nitride (G/BN) bilayer have been carefully investigated by first-principles calculations. We find that the energy gap of graphene is tunable from 0 to 0.55 eV and sensitive to the stacking order and interlayer distances of the G/BN bilayer. By electronic structure analysis and tight-binding simulations, we conclude that the charge redistribution within graphene and charge transfer between graphene and BN layers determine the energy gap of graphene, through modification of the on-site energy difference of carbon p orbitals at two sublattices. On the basis of the revealed mechanism, we also predict: how to engineer the band gap of graphene.