Density Functional Theory Study on the Electronic Structure and Optical Properties of SnO2

Abstract

Abstract The structure electronic and optical properties of rutile-type SnO2 were studied based on plane-wave pseudopotential density functional theory (DFT) adopting GGA, LDA, B3LYP and PBE0, respectively. The computing results show that the properties calculated by GGA and LDA are very close, which correspond to those by ultra-soft pseudopotential and norm conserving pseudopotential, respectively, and the properties calculated by B3LYP are near to those by PBE0. The band gap obtained from B3LYP and PBE0 is much more consistent with the available experimental data than that from GGA and LDA, whose band gap calculated by norm conserving pseudopotential is bigger than that by ultra-soft pseudopotential. However, the density of state and optical properties calculated from every type are basically similar in qualitative analysis, and the numerical values have a little difference. From the whole results calculated by the six methods, we can see that the structure, electronic and optical properties of rutile-type SnO2 calculated by B3LYP and PBEO are more near to the available experimental data than those by other methods.