{
  "id": "1509.06108",
  "version": "v1",
  "published": "2015-09-21T04:36:25.000Z",
  "updated": "2015-09-21T04:36:25.000Z",
  "title": "Atomic and electronic structure of nitrogen- and boron-doped phosphorene",
  "authors": [
    "Danil W. Boukhvalov"
  ],
  "comment": "21 pages, 8 figures, 2 tables, to appear at PCCP",
  "categories": [
    "cond-mat.mes-hall",
    "cond-mat.mtrl-sci",
    "physics.chem-ph",
    "physics.comp-ph"
  ],
  "abstract": "First principle modeling of nitrogen- and boron-doped phosphorene demonstrates the tendency toward formation of highly ordered structures. Nitrogen doping leads to the formation of -N-P-P-P-N- lines. Further transformation to -P-N-P-N- lines across the chains of phosphorene occurs with increasing band gap and increasing nitrogen concentration, which coincides with the decreasing chemical activity of N-doped phosphorene. In contrast to the case of nitrogen, boron atoms prefer to form -B-B- pairs with the further formation of -P-P-B-B-P-P- patterns along the phosphorene chains. The low concentration of boron dopants converts the phosphorene from a semiconductor into a semimetal with the simultaneous enhancement of its chemical activity. Co-doping of phosphorene by both boron and nitrogen starts from the formation of -B-N- pairs, which provide flat bands and the further transformation of these pairs to hexagonal BN lines and ribbons across the phosphorene chains.",
  "revisions": [
    {
      "version": "v1",
      "updated": "2015-09-21T04:36:25.000Z"
    }
  ],
  "analyses": {
    "keywords": [
      "electronic structure",
      "phosphorene chains",
      "boron dopants converts",
      "boron atoms prefer",
      "chemical activity"
    ],
    "note": {
      "typesetting": "TeX",
      "pages": 21,
      "language": "en",
      "license": "arXiv",
      "status": "editable"
    }
  }
}