Abstract
The electronic and optical properties of Si and/or S (co)doped anatase TiO2 are investigated by density function theory plus U calculations. Results show that the synergistic effects of Si and S codoping result in higher visible-light absorption compared with pure and Si or S monodoped TiO2. Moreover, with increasing S doping concentration, the band gap of Si/S-codoping system becomes narrower, and simultaneously the band edge positions may be suitable for water splitting. Additionally, the defect formation energy calculations indicate that Si doping can enhance the thermal stability of TiO2 under O-rich condition.
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