First-principles study on the electronic structure and optical properties for SnO2 with oxygen vacancy

► The electronic structure of SnO2 with an oxygen vacancy is calculated by DFT. ► The electron and hole effective masses for Sn16O31 are analyzed in detail. ► Various optical properties are calculated and the results agree with experimental data. ► An additional absorption band (588 nm) is found for Sn16O31 compared with that of pure SnO2.