Structural and electronic properties of oxygen defective and Se-doped p-type BiVO4(001) thin film for the applications of photocatalysis
dc.contributor.author | Ullah, H | |
dc.contributor.author | Tahir, AA | |
dc.contributor.author | Mallick, T | |
dc.date.accessioned | 2017-11-30T11:31:33Z | |
dc.date.accessioned | 2019-02-21T13:32:11Z | |
dc.date.issued | 2017-11-16 | |
dc.description.abstract | Monoclinic BiVO4 is being used as a photocatalyst due to its stability, cost-effectiveness, ease of synthesis, and narrow band gap. Although, the valence band maximum, VBM (∼−6.80 eV vs vacuum) of BiVO4 is well below the redox potential of water but having less positive conduction band minimum, CBM (−4.56 eV vs vacuum), responsible for its low efficiency. We have carried out a comprehensive periodic density functional theory (DFT) simulations for the pristine, Oxygen defective (Ov) and Se doped BiVO4, to engineer not only its CB edge position but the overall photocatalytic and charge carrier properties. Our theoretical method has nicely reproduced the experimental data of pristine BiVO4, which encouraged us to elaborate further its Ov and Se-doped characteristics. It is found that both the Ov (1% Oxygen vacancy) and Se-doped BiVO4 (1–2% Se) have ideal band edges, band gaps, and small effective masses of electrons and holes, responsible for high photocatalytic activities. Moreover, Se-doped BiVO4 behave as p-type semiconductor. Finally, the photocatalytic water-splitting behaviour of the selected surfaces were counterchecked with water interaction, where the strong water adsorption energy of about ∼−38 to −50 kcal/mol, confirms and predicts their higher efficiencies compared to that of parent BiVO4. | en_GB |
dc.description.sponsorship | Engineering and Physical Sciences Research Council (EPSRC) | en_GB |
dc.identifier.citation | Vol. 224, pp. 895 - 903 | en_GB |
dc.identifier.doi | 10.1016/j.apcatb.2017.11.034 | |
dc.identifier.grantnumber | EP/P510956/1 | en_GB |
dc.identifier.uri | http://hdl.handle.net/10871/36011 | |
dc.language.iso | en | en_GB |
dc.publisher | Elsevier | en_GB |
dc.relation.source | Supplementary data associated with this article can be found, in the online version, at http://dx.doi.org/10.1016/j.apcatb.2017.11.034 | en_GB |
dc.relation.url | http://hdl.handle.net/10871/30528 | en_GB |
dc.rights | © 2017 The Authors. Published by Elsevier B.V. Open Access funded by Engineering and Physical Sciences Research Council. Under a Creative Commons license: https://creativecommons.org/licenses/by/4.0/ | en_GB |
dc.subject | Se-doped BiVO4 | en_GB |
dc.subject | p-type semiconductor | en_GB |
dc.subject | Charge carriers | en_GB |
dc.subject | Water splitting | en_GB |
dc.title | Structural and electronic properties of oxygen defective and Se-doped p-type BiVO4(001) thin film for the applications of photocatalysis | en_GB |
dc.type | Article | en_GB |
dc.date.available | 2017-11-30T11:31:33Z | |
dc.date.available | 2019-02-21T13:32:11Z | |
dc.identifier.issn | 0926-3373 | |
dc.description | This is the final version. Available on open access from Elsevier via the DOI in this record. | en_GB |
dc.description | There is another record in ORE fro this publication: http://hdl.handle.net/10871/30528 | en_GB |
dc.identifier.journal | Applied Catalysis B: Environmental | en_GB |
dc.rights.uri | http://creativecommons.org/licenses/by/4.0 | en_GB |
dcterms.dateAccepted | 2017-11-14 | |
rioxxterms.version | VoR | en_GB |
rioxxterms.licenseref.startdate | 2017-11-14 | |
rioxxterms.type | Journal Article/Review | en_GB |
refterms.dateFCD | 2019-02-21T13:29:41Z | |
refterms.versionFCD | VoR | |
refterms.dateFOA | 2019-02-21T13:32:18Z | |
refterms.panel | B | en_GB |
refterms.depositException | publishedGoldOA |
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Except where otherwise noted, this item's licence is described as © 2017 The Authors. Published by Elsevier B.V. Open Access funded by Engineering and Physical Sciences Research Council. Under a Creative Commons license: https://creativecommons.org/licenses/by/4.0/