Origin of low carrier mobilities in halide perovskites

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{
  "metadata": {
    "is_last": true, 
    "version": 1, 
    "title": "Origin of low carrier mobilities in halide perovskites", 
    "keywords": [
      "first principles", 
      "electron-phonon coupling", 
      "ab initio", 
      "mobility", 
      "carrier transport", 
      "perovskites", 
      "halide perovskites", 
      "MAPbI3", 
      "CsPbI3", 
      "GaN", 
      "PRACE"
    ], 
    "description": "Halide perovskites constitute a new class of semiconductors that hold promise for low-cost solar cells and optoelectronics. One key property of these materials is the electron mobility, which determines the average electron speed due to a driving electric field. Here we elucidate the atomic-scale mechanisms and theoretical limits of carrier mobilities in halide perovskites by performing a comparative analysis of the archetypal compound CH\u2083NH\u2083PbI\u2083, its inorganic counterpart CsPbI\u2083, and a classic semiconductor for light-emitting diodes, wurtzite GaN, using cutting-edge many-body ab initio calculations. We demonstrate that low-energy longitudinal-optical phonons associated with fluctuations of the Pb\u2212I bonds ultimately limit the mobility to 80 cm\u00b2 /(V s) at room temperature. By extending our analysis to a broad class of compounds, we identify a universal scaling law for the carrier mobility in halide perovskites, and we establish the design principles to realize high-mobility materials.", 
    "license": "Creative Commons Attribution 4.0 International", 
    "references": [
      {
        "url": "https://pubs.acs.org/doi/10.1021/acsenergylett.8b02346", 
        "type": "Journal reference", 
        "citation": "S. Ponc\u00e9, M. Schlipf, and F. Giustino, ACS Energy Lett. 4, 456 (2019)", 
        "comment": "Paper in which the method is described", 
        "doi": "10.1021/acsenergylett.8b02346"
      }
    ], 
    "doi": "10.24435/materialscloud:t0-kw", 
    "conceptrecid": "992", 
    "publication_date": "Aug 19, 2021, 13:19:17", 
    "edited_by": 115, 
    "_oai": {
      "id": "oai:materialscloud.org:993"
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    "contributors": [
      {
        "affiliations": [
          "Department of Materials, University of Oxford, Parks Road, Oxford OX1 3PH, United Kingdom"
        ], 
        "email": "samuel.pon@gmail.com", 
        "familyname": "Ponc\u00e9", 
        "givennames": "Samuel"
      }, 
      {
        "affiliations": [
          "Department of Materials, University of Oxford, Parks Road, Oxford OX1 3PH, United Kingdom"
        ], 
        "familyname": "Schlipf", 
        "givennames": "Martin"
      }, 
      {
        "affiliations": [
          "Department of Materials, University of Oxford, Parks Road, Oxford OX1 3PH, United Kingdom", 
          "Department of Materials Science and Engineering, Cornell University, Ithaca, New York 14853, United States"
        ], 
        "familyname": "Giustino", 
        "givennames": "Feliciano"
      }
    ], 
    "owner": 115, 
    "license_addendum": null, 
    "mcid": "2021.135", 
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    "id": "993", 
    "status": "published"
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  "revision": 5, 
  "updated": "2021-08-19T11:43:58.666589+00:00", 
  "created": "2021-08-19T07:45:30.794691+00:00", 
  "id": "993"
}