• 文献标题:   Conductance gap induced by orbital symmetry mismatch in inhomogeneous hydrogen-terminated zigzag graphene nanoribbons
  • 文献类型:   Article
  • 作  者:   CHEN T, WANG LL, ZHANG XH, LUO KW, LI Q
  • 作者关键词:   nonequilibrium green s function, electronic transport, graphene nanoribbon
  • 出版物名称:   ORGANIC ELECTRONICS
  • ISSN:   1566-1199 EI 1878-5530
  • 通讯作者地址:   Hunan Univ
  • 被引频次:   1
  • DOI:   10.1016/j.orgel.2015.07.041
  • 出版年:   2015

▎ 摘  要

Using the non-equilibrium Greens function method in combination with the density functional theory, we investigate the electronic transport properties of zigzag graphene nanoribbons (zGNRs) passivated with Hydrogen atoms. The coexistence of sp(2)-edges and sp(3)-edges in zGNRs can induce quite stable conductance gaps in a large range from 0 to 3.5 eV, which can even occur in a wide zGNR with a width up to 10 nm. We found that the orbital symmetry mismatch between the sections with sp(2) and sp(3) edges is responsible for the totally suppressed conductivity of the edge states, and the gap size is determined by the minimal energy difference between the second highest valence band and the second lowest conduction band of the corresponding sp(2)-edged ribbons. These findings provide a very attractive design and fabrication strategy for controlling the energy gap of graphene nanoribbons. (C) 2015 Elsevier B.V. All rights reserved.