Ab initio study of semi-classic transport coefficients of SnO2 thermoelectric material

The electronic structure and semi-classic transport coefficients of SnO2 are investigated. The calculations are carried out by using the density functional theory and the Boltzmann transport equations. The exchange-correlation potential is treated by the Tran-Blaha modified Becke-Johnson potential (Tb-mBJ) approximation. The calculated band gap value of SnO2 is found to be in good agreement with the experimental one. The thermoelectric properties reveal that the Seebeck coefficient, electrical conductivity and power factor are strongly dependent on the doping level and temperature. A doping approach is proposed to enhance the thermoelectric properties of SnO2. The factor of merit suggests that SnO2 could be a good thermoelectric material.