Influence of tungsten doping concentration on the electronic and optical properties of anatase TiO2

The structural, electronic and optical properties of tungsten-doped TiO2 have been investigated using density functional theory with plane wave basis sets and ultrasoft pseuodopotential. Substitutional W doping at Ti sites create W 5d states just below the conduction band minimum while interstitial W doping gives isolated W 5d states in the middle of forbidden region. Averaged bond lengths show that W doping at Ti sites produce minimum structural distortion as compared to the interstitial W-doped TiO2. Substitutional W-doped TiO2 has better visible light absorption compared to interstitial W-doped TiO2 and has stable configuration which provide reasonable explanation for the experimental findings. Tungsten doping in TiO2 with different doping concentrations is investigated as an enabling concept for enhancing the visible light absorption. Optical properties show that optimal W doping concentration would improve the visible light absorption. 2.08% W doping concentration gives strong visible and ultraviolet light absorption among all doped models found consistent with experiments. •W-doped TiO2 has been investigated by ab-initio calculations.•Substitutional W-doped TiO2 has better geometrical, electronic and optical properties.•Effect of the W doping concentration on the electronic structure was evaluated.•2.08% W-doped TiO2 has stable structure with enhance visible light absorption.