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Hybrid-Functional Study of Native Defects and W/Mo-Doped in Monoclinic-Bismuth Vanadate
Kasetsart Univ, Fac Sci, Dept Phys, Bangkok 10900, Thailand.
Kasetsart Univ, Fac Sci, Dept Phys, Bangkok 10900, Thailand;Commiss Higher Educ, Thailand Ctr Excellence Phys, 328 Si Ayutthaya Rd, Bangkok 10400, Thailand.
Kasetsart Univ, Fac Sci, Dept Phys, Bangkok 10900, Thailand;Commiss Higher Educ, Thailand Ctr Excellence Phys, 328 Si Ayutthaya Rd, Bangkok 10400, Thailand.
Inst Promot Teaching Sci & Technol, 924 Sukhumvit Rd, Bangkok 10110, Thailand.
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2019 (English)In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 123, no 23, p. 14508-14516Article in journal (Refereed) Published
Abstract [en]

Monoclinic scheelite (ms) BiVO4 is recognized as one of the most promising photocatalyst materials due to its band gap as well as band-edge positions. Several theoretical and experimental works have been dedicated to improving the photocatalytic activity of ms-BiVO4. It has been reported that doping ms-BiVO4 with either W or Mo can enhance its photocatalytic activity compared to the undoped one. Further, codoping with W and Mo can improve the photocatalytic activity. Here, we systematically investigate all native and W/Mo-related defects in ms-BiVO4 by using density functional theory with hybrid functional. For undoped ms-BiVO4, we reveal that vacancies are the most dominant intrinsic defects and these defects compensate themselves leading to moderate n-type conductivity in O-poor growth condition. For W/Mo-doped ms-BiVO4, W and Mo are likely to substitute for V atom under all crystal growth conditions. While W v defect is a shallow donor, Mo v defect creates a defect level below the conduction band edge. This implies that doping with W can gain more photocatalytic efficiency, which agrees well with experiment. Interestingly, we find that two donors, i.e., W v and Mo v defects, prefer to form a complex defect becoming a shallow double donor. This can improve the electrical conductivity of W/Mo-codoped ms-BiVO4, which helps enhance its photocatalytic performance. In addition, the formation of donor-donor complexes is quite stable and helps improve material property.

Place, publisher, year, edition, pages
AMER CHEMICAL SOC , 2019. Vol. 123, no 23, p. 14508-14516
National Category
Materials Chemistry Physical Chemistry
Identifiers
URN: urn:nbn:se:uu:diva-390209DOI: 10.1021/acs.jpcc.9b02698ISI: 000471834000045OAI: oai:DiVA.org:uu-390209DiVA, id: diva2:1341521
Funder
Swedish Research CouncilAvailable from: 2019-08-09 Created: 2019-08-09 Last updated: 2019-08-09Bibliographically approved

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Ahuja, Rajeev

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