Structural, Electronic and Optical Properties of S-Doped Anatase TiO2

Wei Zeng; Qi Jun Liu; Zheng Tang Liu

doi:10.4028/www.scientific.net/AMM.727-728.79

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HomeApplied Mechanics and MaterialsApplied Mechanics and Materials Vols. 727-728Structural, Electronic and Optical Properties of...

Structural, Electronic and Optical Properties of S-Doped Anatase TiO₂

Abstract:

Structural, electronic and optical properties of S-doped anatase TiO₂ have been investigated using the first-principles density-functional theory. The band structure and density of states show that the band gap of anatase TiO₂ narrows due to the presence of the S-3p energy level in the top of the valence bands. Compared with the optical absorption edge of the undoped anatase TiO₂, the optical absorption edge of S-doped anatase TiO₂ shifts to a lower energy, which indicates that S-doped anatase TiO₂ can be used for visible-light absorption applications.

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Applied Mechanics and Materials (Volumes 727-728)

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79-82

DOI:

https://doi.org/10.4028/www.scientific.net/AMM.727-728.79

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Online since:

January 2015

Authors:

Wei Zeng*, Qi Jun Liu, Zheng Tang Liu

Keywords:

Density Functional Theory, Optical Property, S-Doped TiO₂

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