• 文献标题:   Electronic structure modulation of graphene edges by chemical functionalization
  • 文献类型:   Article
  • 作  者:   TAIRA R, YAMANAKA A, OKADA S
  • 作者关键词:  
  • 出版物名称:   APPLIED PHYSICS EXPRESS
  • ISSN:   1882-0778 EI 1882-0786
  • 通讯作者地址:   Univ Tsukuba
  • 被引频次:   11
  • DOI:   10.7567/APEX.9.115102
  • 出版年:   2016

▎ 摘  要

Using the density functional theory with the effective screening medium method, we study the electronic properties of graphene nanoribbons with zigzag edges that are terminated by hydrogen and ketone, hydroxyl, carbonyl, and carboxyl functional groups. Our calculations showed that the work function and electronic structures of the edges of the nanoribbons are sensitive to the functional groups attached to the edges. The nearly free electron state emerges in the vacuum region outside the hydroxylated edges and crosses the Fermi level, indicating the possibility of negative electron affinity at the edges. (C) 2016 The Japan Society of Applied Physics