Understanding thermal quenching of photoluminescence in oxynitride phosphors from first principles

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{
  "revision": 6, 
  "id": "995", 
  "created": "2021-08-19T09:02:32.025053+00:00", 
  "metadata": {
    "doi": "10.24435/materialscloud:sn-np", 
    "status": "published", 
    "title": "Understanding thermal quenching of photoluminescence in oxynitride phosphors from first principles", 
    "mcid": "2021.136", 
    "license_addendum": null, 
    "_files": [
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    "owner": 115, 
    "_oai": {
      "id": "oai:materialscloud.org:995"
    }, 
    "keywords": [
      "first principles", 
      "ab initio", 
      "oxynitride phosphors", 
      "thermal quenching", 
      "photoluminescence", 
      "BSON", 
      "rare-earth", 
      "FRS-FNRS", 
      "CECI"
    ], 
    "conceptrecid": "994", 
    "is_last": true, 
    "references": [
      {
        "type": "Journal reference", 
        "doi": "10.1021/acs.jpcc.5b12361", 
        "url": "https://pubs.acs.org/doi/10.1021/acs.jpcc.5b12361", 
        "comment": "Paper in which the method is described", 
        "citation": "S. Ponc\u00e9, Y. Jia, M. Giantomassi, M. Mikami, and X. Gonze, J. Phys. Chem. C 120, 4040 (2016)."
      }
    ], 
    "publication_date": "Aug 20, 2021, 12:32:13", 
    "license": "Creative Commons Attribution 4.0 International", 
    "id": "995", 
    "description": "Understanding the physical mechanisms behind thermal effects in phosphors is crucial for white light-emitting device (WLEDs) applications, as thermal quenching of their photoluminescence might render them useless. We analyze from first-principles, before and after absorption/emission of light, two chemically close Eu-doped Ba\u2083Si\u2086O\u2081\u2082N\u2082 and Ba\u2083Si\u2086O\u2089N\u2084 crystals for WLEDs. The first one has an almost constant emission intensity with increasing temperature whereas the other one does not. Our results, in which the Eu-5d levels are obtained inside the band gap thanks to the removal of an electron from the 4f\u2077 shell, and the atomic neighborhood properly relaxed in the excited state, attributes the above-mentioned experimental difference to an autoionization model of the thermal quenching, based on the energy difference between Eu 5d and the conduction band minimum. Our depleted-shifted 4f method can identify luminescent centers and therefore allows for effective crystal site engineering of luminescent centers in phosphors from first principles.", 
    "version": 1, 
    "contributors": [
      {
        "email": "samuel.pon@gmail.com", 
        "affiliations": [
          "Institute of Condensed Matter and Nanosciences, Universit\u00e9 catholique de Louvain, Chemin des \u00e9toiles 8, bte L07.03.01, B-1348 Louvain-la-neuve, Belgium", 
          "European Theoretical Spectroscopy Facility"
        ], 
        "familyname": "Ponc\u00e9", 
        "givennames": "Samuel"
      }, 
      {
        "affiliations": [
          "Institute of Condensed Matter and Nanosciences, Universit\u00e9 catholique de Louvain, Chemin des \u00e9toiles 8, bte L07.03.01, B-1348 Louvain-la-neuve, Belgium", 
          "European Theoretical Spectroscopy Facility"
        ], 
        "familyname": "Jia", 
        "givennames": "Yongchao"
      }, 
      {
        "affiliations": [
          "Institute of Condensed Matter and Nanosciences, Universit\u00e9 catholique de Louvain, Chemin des \u00e9toiles 8, bte L07.03.01, B-1348 Louvain-la-neuve, Belgium", 
          "European Theoretical Spectroscopy Facility"
        ], 
        "familyname": "Giantomassi", 
        "givennames": "Matteo"
      }, 
      {
        "affiliations": [
          "MCHC R&D Synergy Center, Inc. 1000, Kamoshida-cho Aoba-ku, Yokohama, 227-8502, Japan"
        ], 
        "familyname": "Mikami", 
        "givennames": "Masayoshi"
      }, 
      {
        "affiliations": [
          "Institute of Condensed Matter and Nanosciences, Universit\u00e9 catholique de Louvain, Chemin des \u00e9toiles 8, bte L07.03.01, B-1348 Louvain-la-neuve, Belgium", 
          "European Theoretical Spectroscopy Facility"
        ], 
        "familyname": "Gonze", 
        "givennames": "Xavier"
      }
    ], 
    "edited_by": 100
  }, 
  "updated": "2021-08-20T10:32:13.705797+00:00"
}