{
  "id": "1102.1718",
  "version": "v1",
  "published": "2011-02-08T20:57:25.000Z",
  "updated": "2011-02-08T20:57:25.000Z",
  "title": "Accurate six-band nearest-neighbor tight-binding model for the pi-bands of bulk graphene and graphene nanoribbons",
  "authors": [
    "Timothy B. Boykin",
    "Mathieu Luisier",
    "Gerhard Klimeck",
    "Xueping Jiang",
    "Neerav Kharche",
    "Yu Zhou",
    "Saroj K. Nayak"
  ],
  "comment": "5 figures",
  "journal": "J. Appl. Phys. 109, 104304 (2011)",
  "doi": "10.1063/1.3582136",
  "categories": [
    "cond-mat.mes-hall"
  ],
  "abstract": "Accurate modeling of the pi-bands of armchair graphene nanoribbons (AGNRs) requires correctly reproducing asymmetries in the bulk graphene bands as well as providing a realistic model for hydrogen passivation of the edge atoms. The commonly used single-pz orbital approach fails on both these counts. To overcome these failures we introduce a nearest-neighbor, three orbital per atom p/d tight-binding model for graphene. The parameters of the model are fit to first-principles density-functional theory (DFT) - based calculations as well as to those based on the many-body Green's function and screened-exchange (GW) formalism, giving excellent agreement with the ab initio AGNR bands. We employ this model to calculate the current-voltage characteristics of an AGNR MOSFET and the conductance of rough-edge AGNRs, finding significant differences versus the single-pz model. These results show that an accurate bandstructure model is essential for predicting the performance of graphene-based nanodevices.",
  "revisions": [
    {
      "version": "v1",
      "updated": "2011-02-08T20:57:25.000Z"
    }
  ],
  "analyses": {
    "subjects": [
      "73.22.Pr",
      "85.30.Tv",
      "61.48.Gh",
      "61.46.-w",
      "71.15.Mb",
      "73.20.At"
    ],
    "keywords": [
      "accurate six-band nearest-neighbor tight-binding model",
      "graphene nanoribbons",
      "bulk graphene",
      "single-pz orbital approach fails",
      "ab initio agnr bands"
    ],
    "tags": [
      "journal article"
    ],
    "publication": {
      "publisher": "AIP",
      "journal": "Journal of Applied Physics",
      "year": 2011,
      "month": "May",
      "volume": 109,
      "number": 10,
      "pages": 4304
    },
    "note": {
      "typesetting": "TeX",
      "pages": 0,
      "language": "en",
      "license": "arXiv",
      "status": "editable",
      "adsabs": "2011JAP...109j4304B"
    }
  }
}