• 文献标题:   Bandgap engineering of graphene: A density functional theory study
  • 文献类型:   Article
  • 作  者:   LIU L, SHEN ZX
  • 作者关键词:  
  • 出版物名称:   APPLIED PHYSICS LETTERS
  • ISSN:   0003-6951 EI 1077-3118
  • 通讯作者地址:   Nanyang Technol Univ
  • 被引频次:   91
  • DOI:   10.1063/1.3276068
  • 出版年:   2009

▎ 摘  要

Three ways of engineering the bandgap of graphene, i.e., surface bonding, isoelectronic codoping, and alternating electrical/chemical environment, are analyzed with the effective mass approximation and density-functional theory calculations. Surface bonding on graphene would lift its top sigma valence bands above pi valence states, open a sp3 gap, but also bury the linearly dispersive bands into the valence sigma bands. Isoelectronic codoping and asymmetric electrical or chemical environment may open the pi-pi* gap of graphene by breaking its sublattice equivalence. The calculated effective mass versus bandgap may provide useful guidance for the future experimental efforts to fabricate graphene-based semiconductors. (C) 2009 American Institute of Physics. [doi:10.1063/1.3276068]