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1 Materials Science Poland

1 2016

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Electronic and optical properties of Mn–S co-doped anatase TiO2 from first-principles calculations

Wu G., Zheng S. K., Yan X.

Materials Science Poland

2016

Vol. 34, No. 1

38--44

The electronic and optical properties of Mn–S co-doped anatase TiO2 were calculated using the plane-wave-based ultrasoft pseudopotential density functional method within its generalized gradient approximation (GGA). The calculated results show that the band gap of Mn–S co-doped TiO2 is larger than that of the pure TiO2, and two impurity bands appear in the forbidden band, one of which above the valence band plays a vital role for the improvement of the visible light catalytic activity. The Mn–S co-doped anatase TiO2 could be a potential candidate for a photo catalyst because of its enhanced absorption ability of visible light.