Electronic structures of Hg-doped anatase TiO2 with different O vacancy concentrations
Abstract
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.
© 2014 S. Zheng, Guohao Wu, Suoliang Zhang, Jie Su, Lei Liu, Fang Wang, Rui Zhao, Xiaobing Yan, published by Wroclaw University of Science and Technology
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