• 文献标题:   Effects of edge passivation by hydrogen on electronic structure of armchair graphene nanoribbon and band gap engineering
  • 文献类型:   Article
  • 作  者:   LU YH, WU RQ, SHEN L, YANG M, SHA ZD, CAI YQ, HE PM, FENG YP
  • 作者关键词:   ab initio calculation, carbon, energy gap, nanostructured material, passivation
  • 出版物名称:   APPLIED PHYSICS LETTERS
  • ISSN:   0003-6951 EI 1077-3118
  • 通讯作者地址:   Natl Univ Singapore
  • 被引频次:   69
  • DOI:   10.1063/1.3103551
  • 出版年:   2009

▎ 摘  要

We investigated effects of hydrogen passivation of edges of armchair graphene nanoribbons (AGNRs) on their electronic properties using first-principles method. The calculated band gaps of the AGNRs vary continually over a range of 1.6 eV as a function of a percentage of sp(3)-like bonds at the edges. This provides a simple way for band gap engineering of graphene as the relative stability of sp(2) and sp(3)-like bonds at the edges of the AGNRs depends on the chemical potential of hydrogen gas, and the composition of the sp(2) and sp(3)-like bonds at the edges of the AGNRs can be easily controlled experimentally via temperature and pressure of H-2 gas.