First-principles study on electronic structure and optical properties of different concentrations of Bi-doped TiO2
Ruiqiang He,
Lin Lin,
Ying Chun
et al.
Abstract:The optical properties of TiO2 are changed while doped with impurity atoms. This paper made a systematical calculation of the bandgap, the density-of-states (DOS), the optical properties for pure TiO2, and Bi-doped anatase TiO2 according to the first-principles plane wave ultrasoft pseudopotential method which is primarily based on the density functional theory (DFT). The calculation results exhibit that the bandgap decreased after doping, and the impurity energy level is produced into the bandgap of Bi-doped … Show more
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