Suitable Fundamental Properties of Ta0.75V0.25ON Material for Visible-Light-Driven Photocatalysis: A DFT Study
Type
ArticleAuthors
Harb, Moussab
Cavallo, Luigi

KAUST Department
Chemical Science ProgramKAUST Catalysis Center (KCC)
Physical Science and Engineering (PSE) Division
Date
2016-11-29Online Publication Date
2016-11-29Print Publication Date
2016-11-30Permanent link to this record
http://hdl.handle.net/10754/623110
Metadata
Show full item recordAbstract
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 OmegaAdditional Links
http://pubs.acs.org/doi/full/10.1021/acsomega.6b00250ae974a485f413a2113503eed53cd6c53
10.1021/acsomega.6b00250