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dc.contributor.authorHarb, Moussab
dc.contributor.authorCavallo, Luigi
dc.date.accessioned2017-04-10T07:49:52Z
dc.date.available2017-04-10T07:49:52Z
dc.date.issued2016-11-29
dc.identifier.citationHarb M, Cavallo L (2016) Suitable Fundamental Properties of Ta0.75V0.25ON Material for Visible-Light-Driven Photocatalysis: A DFT Study. ACS Omega 1: 1041–1048. Available: http://dx.doi.org/10.1021/acsomega.6b00250.
dc.identifier.issn2470-1343
dc.identifier.issn2470-1343
dc.identifier.doi10.1021/acsomega.6b00250
dc.identifier.urihttp://hdl.handle.net/10754/623110
dc.description.abstractBy applying calculations based on density functional theory, and on density functional perturbation theory, together with generalized gradient approximation-Perdew–Burke–Emzerho and screened Coulomb hybrid HSE06 functionals, we predict novel and suitable fundamental parameters of the stable monoclinic Ta0.75V0.25ON semiconductor for solar water splitting. In addition to its predicted bandgap of 2.0 eV in the required zone for solar-driven water splitting, this material reveals a high visible-light absorption coefficient, high static dielectric constant, high hole and electron mobilities along the [001] and [010] crystallographic directions, relatively low exciton binding energy, and suitable band edge energy levels for oxidizing water and reducing protons. The optical, charge-carrier transport, and redox features predicted for this material are found to be considerably better than those obtained for Ta3N5, which is the most common semiconductor photocatalyst used in visible-light-driven water splitting.
dc.description.sponsorshipThe research for this paper was conducted in the King Abdullah University of Science and Technology (KAUST). The authors warmly acknowledge the High Performance Computing department (HPC) at KAUST for the CPU time attributed to this research work.
dc.publisherAmerican Chemical Society (ACS)
dc.relation.urlhttp://pubs.acs.org/doi/full/10.1021/acsomega.6b00250
dc.rightsThis is an open access article published under an ACS AuthorChoice License, which permits copying and redistribution of the article or any adaptations for non-commercial purposes.
dc.rights.urihttp://pubs.acs.org/page/policy/authorchoice_termsofuse.html
dc.subjectAnalytical chemistry
dc.subjectBiochemistry
dc.subjectCatalysts
dc.subjectCrystal structure
dc.subjectElectric properties
dc.subjectEnergy level
dc.subjectPhotocatalysis
dc.subjectQuantum mechanical methods
dc.subjectSolid state electrochemistry
dc.subjectSpectra
dc.titleSuitable Fundamental Properties of Ta0.75V0.25ON Material for Visible-Light-Driven Photocatalysis: A DFT Study
dc.typeArticle
dc.contributor.departmentChemical Science Program
dc.contributor.departmentKAUST Catalysis Center (KCC)
dc.contributor.departmentPhysical Science and Engineering (PSE) Division
dc.identifier.journalACS Omega
dc.eprint.versionPublisher's Version/PDF
kaust.personHarb, Moussab
kaust.personCavallo, Luigi
refterms.dateFOA2018-06-13T21:24:11Z
dc.date.published-online2016-11-29
dc.date.published-print2016-11-30


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