• 文献标题:   Electronic Properties of Armchair Graphene Nanoribbons with Oxygen-terminated Edges: A Density Functional Study
  • 文献类型:   Article
  • 作  者:   GE HY, WANG G
  • 作者关键词:   graphene nanoribbon, semiconductormetal transition, crystal orbital, carrier mobility, density functional theory
  • 出版物名称:   CHINESE JOURNAL OF STRUCTURAL CHEMISTRY
  • ISSN:   0254-5861
  • 通讯作者地址:   Capital Normal Univ
  • 被引频次:   3
  • DOI:  
  • 出版年:   2015

▎ 摘  要

Armchair graphene nanoribbons with different proportions of edge oxygen atoms are analyzed in this study using the crystal orbital method, which is based on density functional theory. Although buckled edges are present, all the nanoribbons are energetically favorable. Unlike the adjacent edge oxygen atoms, the isolated edge oxygen atoms cause semiconductor-metal transitions by introducing edge states. For graphene nanoribbons with all oxygen atoms on the edges, band gap and carrier mobility vary with ribbon width. Furthermore, this behavior is different from that of hydrogen-passivated graphene nanoribbons because of different effective widths, which are pictorially presented with crystal orbitals. The carrier mobilities are as 18%similar to 65% magnitude as those of hydrogen-passivated nanoribbons and are of the order of 10(3) cm(2).V-1.s(-1).