DFT studies on anionic hetero atom (N or/and S) substitution in TiO <inf>2</inf>

The variation in the band structure, band gap and stability of the hetero atom substituted TiO2 have been studied. Study shows that S doping has considerable role in the reduction of the band gap, Eg. In addition, it has been shown that sulphur doping at the oxide ion position is preferred.