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Electronic structures of Hg-doped anatase TiO2 with different O vacancy concentrations

Zheng S K, Wu G., Zhang S., Su J., Liu L.

Materials Science Poland

2014

Vol. 32, No. 1

93--97

The electronic structures of Hg-doped anatase TiO2 with different O vacancy concentrations were calculated using the first-principles based on the density functional theory. The calculated results show that the forbidden band widths of Hgdoped anatase TiO2 widened along with the increase of O vacancy concentration, which is responsible for the blue shift in the absorption edges. It can be deduced from the present study that the Hg-doped TiO2 samples prepared in the experimental research contain a certain quantity of O vacancies.