First-principles study of La and Sb-doping effects on electronic structure and optical properties of SrTiO3

Abstract

The effects of La and Sb doping on the electronic structure and optical properties of SrTiO3 are investigated by first-principles calculation of the plane wave ultra-soft pseudo-potential based on density functional theory. The calculated results reveal that corner-shared TiO6 octahedra dominate the main electronic properties of SrTiO3, and its structural stability can be improved by La doping. The La3+ ion fully acts as an electron donor in Sr0.875La0.125TiO3 and the Fermi level shifts into the conduction bands (CBs) after La doping. As for SrSb0.125Ti0.875O3, there is a distortion near the bottom of the CBs for SrSb0.125Ti0.875O3 after Sb doping and an incipient localization of some of the doped electrons trapped in the Ti site, making it impossible to describe the evolution of the density of states (DOS) within the rigid band model. At the same time, the DOSs of the two electron-doped systems shift towards low energies and the optical band gaps are broadened by about 0.4 and 0.6 eV for Sr0.875La0.125TiO3 and SrSb0.125Ti0.875O3, respectively. Moreover, the transmittance of SrSb0.125Ti0.875O3 is as high as 95% in most of the visible region, which is higher than that of Sr0.875La0.125TiO3(85%). The wide band gap, the small transition probability and the weak absorption due to the low partial density of states (PDOS) of impurity in the Fermi level result in the significant optical transparency of SrSb0.125Ti0.875O3.