Calculation of Electronic and Optical Properties of Doped Titanium Dioxide Nanostructure

By means of first principles calculations we show that both rutile and anatase phases of bulk TiO 2 doped by S, Se or Pb can display substantial decreasing in the band gap (up to 50%), while doping by Zr does not sizably affect the band-gap value. Moreover, the absorption edge is shifted (up to 1 eV) to the lower energy range in the case of TiO 2 doped by S or Pb that opens a way to enhancing of absorption of sun’s radiation. We also discuss how our findings can improve efficiency of photovoltaic cells and photocatalytic cells for hydrogen generation.