Electronic structure and thermoelectric properties of Bi2(Te1−xSex)3 compound

A first-principles study has been performed to evaluate the electronic structure and thermoelectric properties of Bi2(Te1-xSex)3 compound. The transport coefficients are then calculated within the semiclassical Boltzmann theory, and further evaluated as a function of chemical potential assuming a constant relaxation time and an averaged thermal conductivity. Our theoretical calculations show that the ZT value is 1.43 for Bi2(Te1−xSex)3 system, and it agrees well with previous experimental data.

► To evaluate thermoelectric properties of Bi2(Te1−xSex)3 compound by the first-principles coupled with the Boltzmann transport theory. ► Seebeck coefficient. ► the electrical conductivity and the thermal conductivities are to be analyzed, respectively. ► Our theoretical calculations show that the ZT value is 1.43 for Bi6Te7Se2 system. ► Our theoretical calculations agree well with previous experimental data.