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

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    acsomega2E6b00250.pdf
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    Type
    Article
    Authors
    Harb, Moussab cc
    Cavallo, Luigi cc
    KAUST Department
    Chemical Science Program
    KAUST Catalysis Center (KCC)
    Physical Science and Engineering (PSE) Division
    Date
    2016-11-29
    Online Publication Date
    2016-11-29
    Print Publication Date
    2016-11-30
    Permanent link to this record
    http://hdl.handle.net/10754/623110
    
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    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.
    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.
    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.
    Publisher
    American Chemical Society (ACS)
    Journal
    ACS Omega
    DOI
    10.1021/acsomega.6b00250
    Additional Links
    http://pubs.acs.org/doi/full/10.1021/acsomega.6b00250
    ae974a485f413a2113503eed53cd6c53
    10.1021/acsomega.6b00250
    Scopus Count
    Collections
    Articles; Physical Science and Engineering (PSE) Division; Chemical Science Program; KAUST Catalysis Center (KCC)

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