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J Phys Chem B. 2006 Sep 14;110(36):17866-71.

DFT description on electronic structure and optical absorption properties of anionic S-doped anatase TiO2.

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  • 1Institute of Theoretical Chemistry, Shandong University, Jinan, 250100, China.


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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