Calculation of Electronic and Optical Properties of Doped Titanium Dioxide Nanostructure

Document Type: Research Paper


Department of Micro- and Nanoelectronics, Belarusian State University of Informatics and Radioelectronics P. Browka 6, 220013, Minsk, Belarus



By means of first principles calculations we show that both rutile and anatase phases of bulk TiO2 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 TiO2 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.