{
  "id": "1801.06310",
  "version": "v1",
  "published": "2018-01-19T06:25:13.000Z",
  "updated": "2018-01-19T06:25:13.000Z",
  "title": "Interlayer excitons in MoSe$_2$/WSe$_2$ heterostructures from first-principles",
  "authors": [
    "Roland Gillen",
    "Janina Maultzsch"
  ],
  "comment": "6 pages main manuscript, 8 pages supplementary information",
  "categories": [
    "cond-mat.mes-hall"
  ],
  "abstract": "Based on \\emph{ab initio} theoretical calculations of the optical spectra of vertical heterostructures of MoSe$_2$ (or MoS$_2$) and WSe$_2$ sheets, we reveal two spin-orbit-split Rydberg series of excitonic states below the \\textsl{A} excitons of MoSe$_2$ and WSe$_2$ with a significant binding energy on the order of 250\\,meV for the first excitons in the series. At the same time, we predict crystalographically aligned MoSe$_2$/WSe$_2$ heterostructures to exhibit an indirect fundamental band gap. Due to the type-II nature of the MoSe$_2$/WSe$_2$ heterostructure, the indirect transition and the exciton Rydberg series corresponding to a direct transition exhibit a distinct interlayer nature with spatial charge separation of the coupled electrons and holes. The experimentally observed long-lived states in photoluminescence spectra of MoX$_2$/WY$_2$ heterostructure are attributed to such interlayer exciton states. Our calculations further suggest an effect of stacking order on the peak energy of the interlayer excitons and their oscillation strengths.",
  "revisions": [
    {
      "version": "v1",
      "updated": "2018-01-19T06:25:13.000Z"
    }
  ],
  "analyses": {
    "keywords": [
      "heterostructure",
      "indirect fundamental band gap",
      "first-principles",
      "distinct interlayer nature",
      "exciton rydberg series"
    ],
    "note": {
      "typesetting": "TeX",
      "pages": 6,
      "language": "en",
      "license": "arXiv",
      "status": "editable"
    }
  }
}