DFT Study on the Carrier Concentration and Temperature-Dependent Thermoelectric Properties of Antimony Selenide

Abstract

We present the thermoelectric properties of Antimony Selenide (Sb2Se3) obtained using first principles calculations. We investigated the electronic band structure using the FP-LAPW method within the sphere of the density functional theory. Thermoelectric properties were calculated using BoltzTrap code using the constant relaxation time (τ) approximation at three different temperatures 300 K, 600 K, and 800 K. Seebeck coefficient (S) was found to decrease with increasing temperature, electrical conductivity (σ/τ) was almost constant in the entire temperature range, and electronic thermal conductivity (κ/τ) increased with increasing temperature. With increase in temperature S decreased from 1870 μV/K (at 300 K) to 719 μV/K (at 800 K), electronic thermal conductivity increased from 1.56 × 1015 W/m K s (at 300 K) to 3.92 × 1015 W/m K s (at 800 K), and electrical conductivity decreased from 22 × 1019/Ω m s (at 300 K) to 20 × 1019/Ω m s (at 800 K). The thermoelectric properties were also calculated for different hole concentrations and the optimum concentration for a good thermoelectric performance over a large range of temperatures (from 300 K to 1000 K) was found for hole concentration around 1019 cm−3.