Enhanced visible light photocatalytic activity of anatase TiO₂ through C, N, and F codoping

The electronic and optical properties of pure, C-doped, (C, F)-codoped, (C, N)-codoped, and (C, N, F)-codoped anatase TiO₂ are investigated by using density functional theory (DFT). The results indicate that elemental doping creates a much more efficient and stable photocatalyst than pristine, which narrows the band gap of TiO₂ and realizes its visible light response activity. With the incorporation of F into (C, N)-codoped TiO₂, strong visible light absorption and photocatalytic activity are further increased. It also verifies the reliability of our calculations for good agreement with the experimental results in the optical absorption of (C, N)-codoped and (C, N, F)-codoped. (author)