Importance of surface oxygen vacancies for ultrafast hot carrier relaxation and transport in Cu2O


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{
  "id": "768", 
  "metadata": {
    "title": "Importance of surface oxygen vacancies for ultrafast hot carrier relaxation and transport in Cu2O", 
    "doi": "10.24435/materialscloud:rr-2n", 
    "license": "Creative Commons Attribution 4.0 International", 
    "keywords": [
      "hybrid DFT", 
      "Cu2O", 
      "carrier capture", 
      "surface reconstruction", 
      "oxygen vacancies", 
      "2PPE", 
      "SNSF", 
      "CSCS"
    ], 
    "contributors": [
      {
        "affiliations": [
          "Department of Chemistry and Biochemistry, University of Bern, Freiestrasse 3, CH-3012 Bern, Switzerland", 
          "National Centre for Computational Design and Discovery of Novel Materials (MARVEL), Switzerland"
        ], 
        "familyname": "Ricca", 
        "email": "chiara.ricca@dcb.unibe.ch", 
        "givennames": "Chiara"
      }, 
      {
        "affiliations": [
          "Department of Chemistry and Biochemistry, University of Bern, Freiestrasse 3, CH-3012 Bern, Switzerland", 
          "National Centre for Computational Design and Discovery of Novel Materials (MARVEL), Switzerland"
        ], 
        "familyname": "Aschauer", 
        "email": "ulrich.aschauer@dcb.unibe.ch", 
        "givennames": "Ulrich"
      }, 
      {
        "affiliations": [
          "Department of Physics, University of Zurich, Winterthurerstrasse 190, CH-8057 Zurich, Switzerland"
        ], 
        "familyname": "Grad", 
        "givennames": "Lisa"
      }, 
      {
        "affiliations": [
          "Department of Physics, University of Zurich, Winterthurerstrasse 190, CH-8057 Zurich, Switzerland"
        ], 
        "familyname": "Hengsberger", 
        "givennames": "Matthias"
      }, 
      {
        "affiliations": [
          "Department of Physics, University of Zurich, Winterthurerstrasse 190, CH-8057 Zurich, Switzerland"
        ], 
        "familyname": "Osterwalder", 
        "givennames": "J\u00fcrg"
      }
    ], 
    "_files": [
      {
        "description": "The README file contains information on the notebooks and data stored in the archive.", 
        "checksum": "md5:9679fc355c860b050a2558bb7bb5e942", 
        "size": 3358, 
        "key": "README.txt"
      }, 
      {
        "description": "The compressed file contains the python and bash scripts, and the folders with the data used in the Jupiter notebooks to produce the plots and tables found in the publication.", 
        "checksum": "md5:0a40299a6a831c3e9296708f10f27781", 
        "size": 2826878072, 
        "key": "paper_Cu2O.tar.gz"
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    ], 
    "references": [
      {
        "type": "Preprint", 
        "citation": "C. Ricca, L. Grad, M. Hengsberger, J. Osterwalder, U. Aschauer, arXiv:2103.03167 [cond-mat.mtrl-sci]", 
        "url": "https://arxiv.org/abs/2103.03167"
      }
    ], 
    "conceptrecid": "767", 
    "version": 1, 
    "edited_by": 100, 
    "id": "768", 
    "owner": 57, 
    "mcid": "2021.39", 
    "is_last": true, 
    "status": "published", 
    "description": "Cu2O has appealing properties as an electrode for photo-electrochemical water splitting, yet its practical performance is severely limited by inefficient charge extraction at the interface. Using hybrid DFT calculations, we investigate carrier capture processes by oxygen vacancies (VO) in the experimentally observed (\u221a3\u00d7\u221a3)R30\u00b0 reconstruction of the dominant (111) surface. Our results show that these VO are doubly ionized and that associated defects states strongly suppress electron transport. In particular, the excited electronic state of a singly charged VO plays a crucial role in the non-radiative electron capture process with a capture coefficient of about 10^-9 cm3/s and a lifetime of 0.04 ps, explaining the experimentally observed ultrafast carrier relaxation. These results highlight that engineering the surface VO chemistry will be a crucial step in optimizing Cu2O for photoelectrode applications.", 
    "license_addendum": null, 
    "_oai": {
      "id": "oai:materialscloud.org:768"
    }, 
    "publication_date": "Mar 05, 2021, 18:00:27"
  }, 
  "revision": 4, 
  "updated": "2021-03-05T17:00:27.986526+00:00", 
  "created": "2021-03-05T10:49:29.098250+00:00"
}