DFT studies of thermoelectric properties of R–Au intermetallics at 300 K

Abstract

Thermoelectric and electronic properties of cubic bi-intermetallics R–Au (R = Tb, Ho, Er, Tm and Yb) compounds were explored. Electronic properties i.e. density of states and band structure were computed using first principles calculations which proved the metallic nature of these compounds. Post-DFT (BoltzTraP) calculations were carried out to explore their thermoelectric properties like electrical conductivities, Seebeck coefficient, electronic thermal conductivities and figure of merit. The highest Seebeck coefficient and figure of merit were found for YbAu among these compounds which are 105 μV/K and 0.285 respectively. All the calculations were carried out at 300 K. Large values of figure of merit obtained for these compounds at room temperature indicate that these materials can be used for thermoelectric devices however need experimental verification.