The anisotropic thermoelectricity property of AgBi3S5 by first-principles study

Abstract

The electronic and thermoelectric properties of AgBi3S5 are calculated using the first-principles calculations with Boltzmann transport theory. Because of accurate electronic structure calculated by Tran-Blaha modified Becke-Johnson (TB-mBJ) potential, the theoretical data (Seebeck coefficient, electrical conductivity, power factor and zT) are in good agreement with experimental data. When the temperature increases from 300 K to 800 K, the optimal peak value of zT along x axis, y axis and z axis changes from 0.17 to 1.22, from 0.42 to 2.24 and from 0.18 to 1.05, respectively. Our calculations suggest that the largest zT value obtained along y axis is 2.24 at T = 800 K and n = 5.73 × 1019cm−3. These results give a valuable theoretical guidance for the high-performance thermoelectric materials through anisotropic performance.