A theoretical investigation on thermoelectric performance of ternary (Bi1−x Sb x )2Te3 compound
The electronic structure and thermoelectric properties of (Bi1−x Sb x )2Te3 compound are investigated by using full-potential linearized augmented plane-wave method and semiclassical Boltzmann theory. The density of states and band structure are studied in detail. The transport coefficients are then calculated with the assumption of the constant relaxation time approximation. We investigated the thermoelectric properties at full range of Sb compositions from x = 0 to x = 1. By using the calculated thermoelectric properties and an averaged thermal conductivity, the figure of merit ZT is obtained. The theoretical investigations show a good agreement with the present experimental data.