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.
- Publication:
-
Materials Science Poland
- Pub Date:
- January 2014
- DOI:
- 10.2478/s13536-013-0162-0
- Bibcode:
- 2014MatSP..32...93Z