Abstract
The effects of Ni-doping on the electronic structure and optical properties of TiO2 were studied. Ni-doping can promote the transformation of rutile to anatase. With the increase of Ni-doping, the band gap gradually decreases and the absorption band edge gradually shifts to the long-wave direction. The energy band structure, electronic density of states and optical properties of Ni-doped TiO2 were investigated using a first-principles plane-wave pseudopotential method based on the framework of density-functional theory (DFT). With the increase of Ni-doping, the band gap of TiO2 gradually decreases. The results of optical properties study is consistent with the experimental results.
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