{
  "id": "1502.07050",
  "version": "v1",
  "published": "2015-02-25T04:58:00.000Z",
  "updated": "2015-02-25T04:58:00.000Z",
  "title": "Electronic Structure and Transport in Graphene/Haeckelite Hybrids: An {\\em Ab Initio} Study",
  "authors": [
    "Zhen Zhu",
    "Zacharias G. Fthenakis",
    "David Tomanek"
  ],
  "comment": "6 figures",
  "categories": [
    "cond-mat.mes-hall"
  ],
  "abstract": "We combine {\\em ab initio} density functional theory (DFT) structural studies with DFT-based nonequilibrium Green 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. 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.",
  "revisions": [
    {
      "version": "v1",
      "updated": "2015-02-25T04:58:00.000Z"
    }
  ],
  "analyses": {
    "keywords": [
      "ab initio",
      "graphene/haeckelite hybrids",
      "electronic structure",
      "non-hexagonal rings affects electronic transport",
      "dft-based nonequilibrium green function calculations"
    ],
    "note": {
      "typesetting": "TeX",
      "pages": 0,
      "language": "en",
      "license": "arXiv",
      "status": "editable"
    }
  }
}