Yttrium tantalum oxynitride multiphases as photoanodes for water oxidation

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{
  "metadata": {
    "is_last": true, 
    "version": 1, 
    "title": "Yttrium tantalum oxynitride multiphases as photoanodes for water oxidation", 
    "keywords": [
      "solar water splitting", 
      "MARVEL", 
      "oxynitride perovskite", 
      "computational screening"
    ], 
    "description": "Perovskite yttrium tantalum oxynitride is theoretically proposed as a promising semiconductor for solar water splitting because of the predicted bandgap and energy positions of band edges. In experiment, however, we show here that depending on processing parameters, yttrium tantalum oxynitrides exist in multiphases, including the desired perovskite YTaON2, defect fluorite YTa(O,N,o)4, and N-doped YTaO4. These multiphases have bandgaps ranging between 2.13 and 2.31 eV, all responsive to visible light. The N-doped YTaO4, perovskite main phase, and fluorite main phase derived from crystalline fergusonite oxide precursors exhibit interesting photoelectrochemical performances for water oxidation, while the defect fluorite derived from low crystallized scheelite-type oxide precursors show negligible activity. Preliminarily measurements show that loading IrOx cocatalyst on N-doped YTaO4 significantly improves its photoelectrochemical performance encouraging further studies to optimize this new material for solar fuel production.", 
    "license": "Creative Commons Attribution 4.0 International", 
    "references": [
      {
        "url": "https://arxiv.org/abs/1911.06550", 
        "type": "Preprint", 
        "citation": "W. Si, Z. Pourmand Tehrani, F. Haydous, N. Marzari, I. E. Castelli, D. Pergolesi, T. Lippert, arXiv:1911.06550 [physics.app-ph]", 
        "comment": "", 
        "doi": ""
      }, 
      {
        "url": "https://pubs.acs.org/doi/full/10.1021/acs.jpcc.9b05590", 
        "type": "Journal reference", 
        "citation": "W. Si, Z. Pourmand Tehrani, F. Haydous, N. Marzari, I. E. Castelli, D. Pergolesi, T. Lippert, J. Phys. Chem. C  123, 26211\u221226217 (2019)", 
        "doi": "10.1021/acs.jpcc.9b05590"
      }
    ], 
    "doi": "10.24435/materialscloud:az-s2", 
    "conceptrecid": "585", 
    "publication_date": "Nov 25, 2020, 11:01:06", 
    "edited_by": 100, 
    "_oai": {
      "id": "oai:materialscloud.org:586"
    }, 
    "contributors": [
      {
        "affiliations": [
          "Laboratory for Multiscale Materials Experiments, Paul Scherrer Institute, 5232 Villigen, Switzerland"
        ], 
        "email": "wenping.si@psi.ch", 
        "familyname": "Si", 
        "givennames": "Wenping"
      }, 
      {
        "affiliations": [
          "Laboratory for Multiscale Materials Experiments, Paul Scherrer Institute, 5232 Villigen, Switzerland"
        ], 
        "email": "zahra.pourmandtehrani@psi.ch", 
        "familyname": "Pourmand-Tehrania", 
        "givennames": "Zahra"
      }, 
      {
        "affiliations": [
          "Laboratory for Multiscale Materials Experiments, Paul Scherrer Institute, 5232 Villigen, Switzerland"
        ], 
        "email": "fatima.haydous@psi.ch", 
        "familyname": "Haydous", 
        "givennames": "Fatima"
      }, 
      {
        "affiliations": [
          "Theory and Simulation of Materials (THEOS) and National Centre for Computational Design and Discovery of Novel Materials\n(MARVEL), E\u0301cole Polytechnique Fe\u0301de\u0301rale de Lausanne, 1015 Lausanne, Switzerland"
        ], 
        "email": "nicola.marzari@epfl.ch", 
        "familyname": "Marzari", 
        "givennames": "Nicola"
      }, 
      {
        "affiliations": [
          "Department of Energy Conversion and Storage, Technical University of Denmark, Fysikvej 309, DK-2800 Kongens Lyngby,\nDenmark"
        ], 
        "email": "ivca@dtu.dk", 
        "familyname": "Castelli", 
        "givennames": "Ivano E."
      }, 
      {
        "affiliations": [
          "Laboratory for Multiscale Materials Experiments, Paul Scherrer Institute, 5232 Villigen, Switzerland"
        ], 
        "email": "daniel.pergolesi@psi.ch", 
        "familyname": "Pergolesi", 
        "givennames": "Daniele"
      }, 
      {
        "affiliations": [
          "Laboratory for Multiscale Materials Experiments, Paul Scherrer Institute, 5232 Villigen, Switzerland"
        ], 
        "email": "thomas.lippert@psi.ch", 
        "familyname": "Lippert", 
        "givennames": "Thomas"
      }
    ], 
    "owner": 217, 
    "license_addendum": null, 
    "mcid": "2020.149", 
    "_files": [
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        "size": 283697, 
        "checksum": "md5:4fda80cdecbeb20156efb6643b547160", 
        "description": "raw data folder", 
        "key": "JPCC-Si-2019.zip"
      }, 
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        "description": "description of content of raw data folder", 
        "key": "README.txt"
      }
    ], 
    "id": "586", 
    "status": "published"
  }, 
  "revision": 7, 
  "updated": "2020-11-25T10:01:07.089420+00:00", 
  "created": "2020-10-09T10:39:47.580792+00:00", 
  "id": "586"
}