Electronic structure and optical properties of Zn-doped anatase TiO2
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Abstract:
The structure optimization, band structure, density of states and light absorption characteristics of Zn-doped anatase TiO2 are studied with the first-principles calculation method based on density functional theory(DFT). The calculations results show that Zn-doped anatase TiO2 is indirect band gap semiconductor, and the impurity energy level is introduced due to the couping between O-2p and Zn-3d, which can increase the TiO2 absorption edge to the visible region, and therefore enlarge the absorption region of TiO2. The experimental results show that Zn-doped TiO2 leads to the red shift of the optical absorption edges to visible-light region and enhance thephotoelectric effect of anatase TiO2. The effect is useful for the photocathode protection of photoelectric performance.
