• 文献标题:   Electronic properties of graphene nanoribbons with armchair-shaped edges
  • 文献类型:   Article
  • 作  者:   YU SS, WEN QB, ZHENG WT, JIANG Q
  • 作者关键词:   graphene nanoribbon, electronic structure, density of state, armchair graphene nanoribbon
  • 出版物名称:   MOLECULAR SIMULATION
  • ISSN:   0892-7022
  • 通讯作者地址:   Jilin Univ
  • 被引频次:   23
  • DOI:   10.1080/08927020801958795
  • 出版年:   2008

▎ 摘  要

Calculations based on density-functional theory are used to investigate the electronic properties of graphene nanoribbons (GNRs) with hydrogen-passivated armchair-shaped edges. It is found that their density of states (DOS) is non-symmetric, and that small splittings of some peaks of DOS occur. Also, it is confirmed that their energy band gaps depend on ribbon widths, and show a sawtooth-like shape, which is in a good agreement with others' previous results. Analysing the frontier bonding structures and the density of electrons, we can determine that both ribbon width and edge play a key role in the electronic properties of GNRs with hydrogen-passivated armchair-shaped edges.