Effects of Zr doping on electronic structures and optical properties of anatase TiO<sub>2</sub>

Abstract

The systematic trends, and effect introduced by Zr-doped to TiO2, of electronic structure and optical properties of anatase TiO2 have been calculated by the plane-wave ultra-soft pseudopotential density functional theory (DFT) method within the generalized gradient approximation (GGA) for the exchange-correlation potential. Through the current calculations, the density of state (DOS), energy band structure and optical absorption coefficients have been obtained for TiO2 and compared with the doped TiO2, the influence of the electronic structure and optical properties caused by Zr doping has been presented qualitatively together. The results revealed that the energy band gap has been decreased owing to the doped Zr, whereas the optical absorption coefficients has been increased in the region of 360~400 nm and a red shift of absorption band can be found. Accordingly, photo catalytic activity of TiO2 has been enhanced. The current calculations show good agreement with experimental data.