Thermoelectric properties of rare-earth selenides RE3Se4 (RE = Nd, Sm): A DFT study

Abstract In this work, the electronic structure calculations for RE3Se4 (RE = Nd, Sm) have been deliberated utilizing the density functional theory (DFT). Using the semi-classical Boltzmann theory-based calculations, the transport properties such as the Seebeck coefficient (S), electrical conductivity (σ), power factor (PF), electronic thermal conductivity (κe) and electronic part of the figure of merit (ZTe) have been calculated for optimized carrier concentrations of RE3Se4 (RE = Nd, Sm) as a function of temperature. Adding carrier concentration improves S and decreases κe in these rare-earth selenides. Electronic part of the figure of merit (ZTe) is largest in Nd3Se4 which is equal to 0.95 at 300 K.