Electronic structure and transport coefficients of the thermoelectric materials Bi₂Te₃ from first-principles calculations

Abstract

The electronic structures of bulk Bi₂Te₃ crystals were investigated by the first-principles calculations. The transport coefficients including Seeback coefficient and power factor were then calculated by the Boltzmann theory, and further evaluated as a function of chemical potential assuming a rigid band picture. The results suggest that p-type doping in the Bi₂Te₃ compound may be more favorable than n-type doping. From this analysis results, doping effects on a material will exhibit high ZT. Furthermore, we can also find the right doping concentration to produce more efficient materials, and present the “advantage filling element map” in detail.

Keywords

thermoelectric / Bi₂Te₃ / first-principles calculations / electronic structure / transport coefficients

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