• 文献标题:   Tuning the gap in bilayer graphene using chemical functionalization: Density functional calculations
  • 文献类型:   Article
  • 作  者:   BOUKHVALOV DW, KATSNELSON MI
  • 作者关键词:  
  • 出版物名称:   PHYSICAL REVIEW B
  • ISSN:   1098-0121
  • 通讯作者地址:   Radboud Univ Nijmegen
  • 被引频次:   159
  • DOI:   10.1103/PhysRevB.78.085413
  • 出版年:   2008

▎ 摘  要

Opening, in a controllable way, the energy gap in the electronic spectrum of graphene is necessary for many potential applications, including an efficient carbon-based transistor. We have shown that this can be achieved by chemical functionalization of bilayer graphene. Using various dopants, such as H, F, Cl, Br, OH, CN, CCH, NH2, COOH, and CH3 one can vary the gap smoothly between 0.64 and 3 eV and the state with the energy gap is stable corresponding to the lowest-energy configurations. The peculiarities of the structural properties of bilayer graphene in comparison with bulk graphite are discussed.