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DFT Description on Electronic Structure and Optical Absorption Properties of Anionic S-Doped Anatase TiO2
Abstract
Plane-wave-based pseudopotential density functional theory (DFT) calculations are used to characterize the doping effect of S substituting for O in anatase TiO(2). Through band structure calculation, a direct band gap is predicted in TiO(2)(-)(x)S(x). Electronic structure analysis shows that the doping S could substantially lower the band gap of TiO(2) by the presence of an impurity state of S 3p on the upper edge of the valence band. Excitations from the impurity state of S 3p to the conduction band may be responsible for the red shift of the absorption edge observed in the S-doped TiO(2). The band gap lowering and red shift of the absorption edge are found to increase as the sulfur concentration increases.
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Citations
Cited by
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Metadata
- Authors
- Tian, & Liu
- Venue
- The Journal of Physical Chemistry B
- Publisher
- American Chemical Society (ACS)
- Published
- 2006-08-22
- Volume
- 110
- Issue
- 36
- Pages
- 17866-17871
- ISSN
- 1520-5207 (ISSN-L)
- 1520-6106
- OpenAlex
- W1971675260
- Cited by
- 199
- References
- 0
- FWCI
- 8.95
- Type
- journal article
- Language
- en
- Open access
- closed
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