Screened coulomb hybrid DFT investigation of band gap and optical absorption predictions of CuVO3, CuNbO3 and Cu 5Ta11O30 materials
KAUST DepartmentCatalysis for Energy Conversion (CatEC)
Chemical Science Program
KAUST Catalysis Center (KCC)
KAUST Solar Center (KSC)
Physical Science and Engineering (PSE) Division
Permanent link to this recordhttp://hdl.handle.net/10754/563228
MetadataShow full item record
AbstractWe present a joint theoretical and experimental investigation of the optoelectronic properties of CuVO3, CuNbO3 and Cu 5Ta11O30 materials for potential photocatalytic and solar cell applications. In addition to the experimental results obtained by powder X-ray diffraction and UV-Vis spectroscopy of the materials synthesized under flowing N2 gas at atmospheric pressure via solid-state reactions, the electronic structure and the UV-Vis optical absorption coefficient of these compounds are predicted with high accuracy using advanced first-principles quantum methods based on DFT (including the perturbation theory approach DFPT) within the screened coulomb hybrid HSE06 exchange-correlation formalism. The calculated density of states are found to be in agreement with the UV-Vis diffuse reflectance spectra, predicting a small indirect band gap of 1.4 eV for CuVO3, a direct band gap of 2.6 eV for CuNbO3, and an indirect (direct) band gap of 2.1 (2.6) eV for Cu5Ta 11O30. It is confirmed that the Cu(i)-based multi-metal oxides possess a strong contribution of filled Cu(i) states in the valence band and of empty d0 metal states in the conduction band. Interestingly, CuVO3 with its predicted small indirect band gap of 1.4 eV shows the highest absorption coefficient in the visible range with a broad absorption edge extending to 886 nm. This novel result offers a great opportunity for this material to be an excellent candidate for solar cell applications. © the Partner Organisations 2014.
SponsorsThe research reported in this publication was supported by the King Abdullah University of Science and Technology and by KAUST core labs.
PublisherRoyal Society of Chemistry (RSC)
- Design of medium band gap Ag-Bi-Nb-O and Ag-Bi-Ta-O semiconductors for driving direct water splitting with visible light.
- Authors: Wang L, Cao B, Kang W, Hybertsen M, Maeda K, Domen K, Khalifah PG
- Issue date: 2013 Aug 19
- Putting DFT to the test: a first-principles study of electronic, magnetic, and optical properties of Co3O4.
- Authors: Singh V, Kosa M, Majhi K, Major DT
- Issue date: 2015 Jan 13
- Electronic structure and photocatalytic characterization of a novel photocatalyst AgAlO2.
- Authors: Ouyang S, Zhang H, Li D, Yu T, Ye J, Zou Z
- Issue date: 2006 Jun 22
- Hybrid density functional theory description of N- and C-doping of NiO.
- Authors: Nolan M, Long R, English NJ, Mooney DA
- Issue date: 2011 Jun 14
- Charge compensation in trivalent cation doped bulk rutile TiO2.
- Authors: Iwaszuk A, Nolan M
- Issue date: 2011 Aug 24