Structural, electronic, elastic, power, and transport properties of β-Ga₂O₃ from first principles

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{
  "metadata": {
    "is_last": true, 
    "version": 1, 
    "title": "Structural, electronic, elastic, power, and transport properties of \u03b2-Ga<sub>2</sub>O<sub>3</sub> from first principles", 
    "keywords": [
      "electron-phonon coupling", 
      "ab initio", 
      "transport", 
      "first principles", 
      "breakdown field", 
      "PRACE", 
      "Marie Curie Fellowship"
    ], 
    "description": "We investigate the structural, electronic, vibrational, power, and transport properties of the \u03b2 allotrope of Ga<sub>2</sub>O<sub>3</sub> from first principles. We find phonon frequencies and elastic constants that reproduce the correct band ordering, in agreement with experiment. We use the Boltzmann transport equation to compute the intrinsic electron and hole drift mobility and obtain room-temperature values of 258 and 1.2 cm<sup>2</sup>/Vs, respectively, as well as 6300 and 13 cm<sup>2</sup>/Vs at 100 K. Through a spectral decomposition of the scattering contribution to the inverse mobility, we find that multiple longitudinal-optical modes of Bu symmetry are responsible for the electron mobility of \u03b2-Ga<sub>2</sub>O<sub>3</sub> but that many acoustic modes also contribute, making it essential to include all scattering processes in the calculations. Using the von Hippel low-energy criterion, we computed the breakdown field to be 5.8 MV/cm at room temperature, yielding a Baliga figure of merit of 1250 with respect to silicon, ideal for high-power electronics. This work presents a general framework to predictively investigate novel high-power electronic materials.", 
    "license": "Creative Commons Attribution 4.0 International", 
    "references": [
      {
        "url": "https://journals.aps.org/prresearch/abstract/10.1103/PhysRevResearch.2.033102", 
        "type": "Journal reference", 
        "citation": "S. Ponc\u00e9 and F. Giustino, Phys. Rev. Research 2, 033102 (2020)", 
        "comment": "Paper in which the method is described", 
        "doi": "10.1103/PhysRevResearch.2.033102"
      }
    ], 
    "doi": "10.24435/materialscloud:24-w9", 
    "conceptrecid": "1486", 
    "publication_date": "Oct 04, 2022, 12:01:35", 
    "edited_by": 578, 
    "_oai": {
      "id": "oai:materialscloud.org:1487"
    }, 
    "contributors": [
      {
        "affiliations": [
          "Theory and Simulation of Materials (THEOS), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne, CH-1015 Lausanne, Switzerland", 
          "Department of Materials, University of Oxford, Parks Road, Oxford OX1 3PH, United Kingdom"
        ], 
        "email": "samuel.ponce@uclouvain.be", 
        "familyname": "Ponc\u00e9", 
        "givennames": "Samuel"
      }, 
      {
        "affiliations": [
          "Oden Institute for Computational Engineering and Sciences, The University of Texas at Austin, Austin, Texas 78712, USA", 
          "Department of Physics, The University of Texas at Austin, Austin, Texas 78712, USA", 
          "Department of Materials, University of Oxford, Parks Road, Oxford OX1 3PH, United Kingdom"
        ], 
        "email": "feliciano.giustino@materials.ox.ac.uk", 
        "familyname": "Giustino", 
        "givennames": "Feliciano"
      }
    ], 
    "owner": 115, 
    "license_addendum": null, 
    "mcid": "2022.127", 
    "_files": [
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        "size": 403646155, 
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        "description": "Data", 
        "key": "Data.tar.gz"
      }, 
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        "size": 2284, 
        "checksum": "md5:5b1346016a4e0c984fb0fbcaddf3aa9c", 
        "description": "Description of data", 
        "key": "README.txt"
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    "id": "1487", 
    "status": "published"
  }, 
  "revision": 4, 
  "updated": "2022-10-04T10:01:35.056816+00:00", 
  "created": "2022-10-03T14:16:33.366948+00:00", 
  "id": "1487"
}