• 文献标题:   Electronic structure and transport in graphene/haeckelite hybrids: an ab initio study
  • 文献类型:   Article
  • 作  者:   ZHU Z, FTHENAKIS ZG, TOMANEK D
  • 作者关键词:   graphene, haeckelite, hybrid structure, charge transport, dft
  • 出版物名称:   2D MATERIALS
  • ISSN:   2053-1583
  • 通讯作者地址:   Michigan State Univ
  • 被引频次:   11
  • DOI:   10.1088/2053-1583/2/3/035001
  • 出版年:   2015

▎ 摘  要

We combine ab initio density functional theory (DFT) structural studies with DFT-based non-equilibrium Green's function calculations to investigate how the presence of non-hexagonal rings affects electronic transport in graphitic structures. We find that infinite monolayers, finite-width nanoribbons, and nanotubes formed of 5-8 haeckelite with only 5- and 8-membered rings are generally more conductive than their graphene-based counterparts. The presence of haeckelite defect lines in the perfect graphitic structure, a model of grain boundaries in CVD-grown graphene, increases the electronic conductivity and renders it highly anisotropic.