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

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.

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Opracowanie ze środków MNiSW w ramach umowy 812/P-DUN/2016 na działalność upowszechniającą naukę.