Study and Design for High Thermoelectric Properties for AgxTeyTlz Compound with First Principle Band Calculation

Abstract

Recently it was reported that AgxTeyTz shows extremely low thermal conductivity, and high power generating efficiency as a thermoelectric conversion material[1]. We evaluate the seebeck coefficient on basis of the first principles calculations. The electronic band structure calculation is performed using all-electron full-potential linearized augmented plane-wave method(FLAPW) within the local density approximation(LDA). The seebeck coefficent is analyzed by Bloch-Boltzmann equation. In this paper, we find that AgTeTl and AgTe2Tl3 are better thermoelectric material among AgxTeyTlz.