{
  "id": "1608.01877",
  "version": "v1",
  "published": "2016-08-05T13:24:44.000Z",
  "updated": "2016-08-05T13:24:44.000Z",
  "title": "Thermoelectric properties of graphyne from first-principles calculations",
  "authors": [
    "P. H. Jiang",
    "H. J. Liu",
    "L. Cheng",
    "D. D. Fan",
    "J. Zhang",
    "J. Wei",
    "J. H. Liang"
  ],
  "categories": [
    "cond-mat.mes-hall"
  ],
  "abstract": "The two-dimensional graphene-like carbon allotrope, graphyne, has been recently fabricated and exhibits many interesting electronic properties. In this work, we investigate the thermoelectric properties of {\\gamma}-graphyne by performing the first-principles calculations combined with the Boltzmann transport theory for both electron and phonon. The carrier relaxation time is accurately evaluated from the ultra-dense electron-phonon coupling matrix elements calculated by adopting the density functional perturbation theory and Wannier interpolation, rather than the generally used deformation potential theory which only considers the electron-acoustic phonon scattering. It is found that the thermoelectric performance of {\\gamma}-graphyne exhibits a strong dependence on the temperature and carrier type. At an intermediate temperature of 600 K, a maximum ZT value of 1.5 and 1.0 can be achieved for the p- and n-type systems, respectively.",
  "revisions": [
    {
      "version": "v1",
      "updated": "2016-08-05T13:24:44.000Z"
    }
  ],
  "analyses": {
    "keywords": [
      "first-principles calculations",
      "thermoelectric properties",
      "ultra-dense electron-phonon coupling matrix elements",
      "density functional perturbation theory",
      "two-dimensional graphene-like carbon allotrope"
    ],
    "note": {
      "typesetting": "TeX",
      "pages": 0,
      "language": "en",
      "license": "arXiv",
      "status": "editable"
    }
  }
}