Ab initio studies of Nb–N–S tri-doped TiO{sub 2} with enhanced visible light photocatalytic activity
- Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065 (China)
The electronic and optical properties of Nb–N–S tri-doped anatase TiO{sub 2} were investigated within the frame of the density functional theory (DFT) plus U method. Results show that a significant red-shift effect and improvement of visible-light absorption for Nb–N–S tri-doped TiO{sub 2} are observed with respect to pure TiO{sub 2} and S–N codoped TiO{sub 2}. At the same time, the enhanced visible-light photocatalytic activity of tri-doped TiO{sub 2} is derived from the narrowing band gap, the appearance of Nb 4d state at the bottom of conduction band and the mixture of N 2p, S 3p states forming new defect levels at the top of valance band, which is excellently consistent with the previous experiment. Moreover, S ion leads to the lattice distortion and promotes the visible-light photocatalytic activity. Furthermore, the absorbance of 1.39NbNS–TiO{sub 2} accords well with the experimental result in the visible region. It is also found that the 2.78NbNS–TiO{sub 2} can be easily grown under O-rich condition and have the strongest absorbance from 2.0 to 4.2 eV among four models.
- OSTI ID:
- 22584107
- Journal Information:
- Journal of Solid State Chemistry, Vol. 238; Other Information: Copyright (c) 2016 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.; Country of input: International Atomic Energy Agency (IAEA); ISSN 0022-4596
- Country of Publication:
- United States
- Language:
- English
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