Suitable Fundamental Properties of Ta0.75V0.25ON Material for Visible-Light-Driven Photocatalysis: A DFT Study
KAUST DepartmentChemical Science Program
KAUST Catalysis Center (KCC)
Physical Science and Engineering (PSE) Division
Online Publication Date2016-11-29
Print Publication Date2016-11-30
Permanent link to this recordhttp://hdl.handle.net/10754/623110
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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  and  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.
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.
SponsorsThe 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.
PublisherAmerican Chemical Society (ACS)