Suitable Fundamental Properties of Ta0.75V0.25ON Material for Visible-Light-Driven Photocatalysis: A DFT Study

Handle URI:
http://hdl.handle.net/10754/623110
Title:
Suitable Fundamental Properties of Ta0.75V0.25ON Material for Visible-Light-Driven Photocatalysis: A DFT Study
Authors:
Harb, Moussab ( 0000-0001-5540-9792 ) ; Cavallo, Luigi ( 0000-0002-1398-338X )
Abstract:
By 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.
KAUST Department:
KAUST Catalysis Center (KCC); Physical Sciences and Engineering (PSE) Division
Citation:
Harb 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.
Publisher:
American Chemical Society (ACS)
Journal:
ACS Omega
Issue Date:
29-Nov-2016
DOI:
10.1021/acsomega.6b00250
Type:
Article
ISSN:
2470-1343; 2470-1343
Sponsors:
The 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.
Additional Links:
http://pubs.acs.org/doi/full/10.1021/acsomega.6b00250
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division; KAUST Catalysis Center (KCC)

Full metadata record

DC FieldValue Language
dc.contributor.authorHarb, Moussaben
dc.contributor.authorCavallo, Luigien
dc.date.accessioned2017-04-10T07:49:52Z-
dc.date.available2017-04-10T07:49:52Z-
dc.date.issued2016-11-29en
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.en
dc.identifier.issn2470-1343en
dc.identifier.issn2470-1343en
dc.identifier.doi10.1021/acsomega.6b00250en
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.en
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.en
dc.publisherAmerican Chemical Society (ACS)en
dc.relation.urlhttp://pubs.acs.org/doi/full/10.1021/acsomega.6b00250en
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.en
dc.rights.urihttp://pubs.acs.org/page/policy/authorchoice_termsofuse.htmlen
dc.subjectAnalytical chemistryen
dc.subjectBiochemistryen
dc.subjectCatalystsen
dc.subjectCrystal structureen
dc.subjectElectric propertiesen
dc.subjectEnergy levelen
dc.subjectPhotocatalysisen
dc.subjectQuantum mechanical methodsen
dc.subjectSolid state electrochemistryen
dc.subjectSpectraen
dc.titleSuitable Fundamental Properties of Ta0.75V0.25ON Material for Visible-Light-Driven Photocatalysis: A DFT Studyen
dc.typeArticleen
dc.contributor.departmentKAUST Catalysis Center (KCC)en
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.identifier.journalACS Omegaen
dc.eprint.versionPublisher's Version/PDFen
kaust.authorHarb, Moussaben
kaust.authorCavallo, Luigien
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