Thermoelectric properties of YSb: A first-principles approach

Abstract

The electronic and thermoelectric properties of YSb have been investigated using Full Potential Linearized Augmented Plane wave method (FP-LAPW) based on density functional theory (DFT) in combination with semi-classical Boltzmann transport equation. The exchange and correlation effects have been taken into account by generalized gradient approximation (GGA) within Perdew-Burke-Ernzerhof (PBE) parameterization. The calculated elastic constants such as Bulk modulus, Young modulus, Poisson’s ratio and shear anisotropy factor confirm the mechanical stability of this compound. Boltzmann transport equations were used for the calculation of electronic part of thermoelectric transport parameters such as Seebeck coefficient, Power factor, electrical conductivity and electronic part of thermal conductivity as a function of chemical potential. The temperature dependence of thermoelectric properties of this material at pressure ∼12 GPa is studied over wide range of temperature (200–1200 K). The calculated value of power factor, electrical conductivity and thermal conductivity at T = 1200 K are found to be 65.92 × 1010 W K−2 cm−1 sec−1, 2.90 × 1020 S cm−1sec−1 and 0.97 × 1016 W m−1K−1 sec−1, respectively. The large value of power factor which is due to its non-trivial topological nature strongly suggests that this material can act as a good thermoelectric material in high temperature region.