• 文献标题:   Energy gaps in graphene nanoribbons
  • 文献类型:   Article
  • 作  者:   SON YW, COHEN ML, LOUIE SG
  • 作者关键词:  
  • 出版物名称:   PHYSICAL REVIEW LETTERS
  • ISSN:   0031-9007
  • 通讯作者地址:   Univ Calif Berkeley
  • 被引频次:   3472
  • DOI:   10.1103/PhysRevLett.97.216803
  • 出版年:   2006

▎ 摘  要

Based on a first-principles approach, we present scaling rules for the band gaps of graphene nanoribbons (GNRs) as a function of their widths. The GNRs considered have either armchair or zigzag shaped edges on both sides with hydrogen passivation. Both varieties of ribbons are shown to have band gaps. This differs from the results of simple tight-binding calculations or solutions of the Dirac's equation based on them. Our ab initio calculations show that the origin of energy gaps for GNRs with armchair shaped edges arises from both quantum confinement and the crucial effect of the edges. For GNRs with zigzag shaped edges, gaps appear because of a staggered sublattice potential on the hexagonal lattice due to edge magnetization. The rich gap structure for ribbons with armchair shaped edges is further obtained analytically including edge effects. These results reproduce our ab initio calculation results very well.