Tailoring the electronic and optical properties of anatase TiO2 by (S, Nb) co-doping from a DFT plus U calculation

The geometrical structure, defect formation, electronic and optical properties of S-doped, Nb-doped, and (S, Nb)-codoped anatase TiO2 were successfully calculated by the first-principles plane-wave ultrasoft pseudopotential method based on the density functional theory with plus U method. Firstly, the geometrical structure demonstrates that the (S, Nb) co-doping can effectively induce lattice distortion and reduce the recombination of electron-hole pairs. Note that the (S, Nb)-codoped system further reduces the band gap compared with pure and mono-doped TiO2 due to the mixture of S 2p and Nb 4d states appears in the gap, which results in an obvious red-shift in the optical absorption spectra and improves the photocatalytic activity. Moreover, the (S, Nb) co-doping should be grown under Ti-rich conditions while S or Nb mono-doping is expected to be easier under O-rich conditions. The above results would be beneficial to further developing for titanium dioxide photocatalyst.