First-principle study of electronic structure and stability of Sn0.5Sb0.5O2

A theoretical study on Sb-doped SnO2 has been carried out by means of periodic density functional theory (DFT) at generalized gradient approximation (GGA) level. Stability and conductivity analyses were performed based on the formation energy and electronic structures. The results show that Sn0.5Sb0.5O2 solid solution is stable because the formation energy of Sn0.5Sb0.5O2 is −0.06 eV. The calculated energy band structure and density of states showed that the band gap of SnO2 narrowed due to the presence of the Sb impurity energy levels in the bottom of the conduction band, namely there is Sb 5s distribution of electronic states from the Fermi level to the bottom of conduction band after the doping of antimony. The studies provide a theoretical basis to the development and application of Sn1−xSbxO2 solid solution electrode.