STRUCTURAL, ELECTRONICS AND OPTICAL PROPERTIES STUDY OF Gd-DOPED TiO2 FOR DYE SENSITIZED SOLAR CELL

Abstract

In this article, the pure anatase titanium dioxide (TiO₂) and anatase TiO₂ doped with gadolinium (Gd) were computed using first principles with the plane-wave ultrasoft pseudopotentials method based on the density functional theory (DFT). The calculated results demonstrate that the mixing of Gd dopants induces states with pure Ti ₃d and O₂ 2p valence band attributes to the band gap narrowing from 2.153 eV to 0.247 eV which could play an important role in enhancing the catalytic activity and visible light absorbtion of anatase TiO₂. The optical absorption shifted from UV region to visible light region. The properties from first-principles study shown in Gd-doped TiO₂ can enhance the efficiency of DSSC because more visible light can be absorb from the doping effect in TiO₂. The above results would be quite helpful for research guiding and further developing of TiO₂ photocatalyst.