Electronic structure and thermoelectric properties of Bi 2(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.