First-principles investigation of the structural, mechanical, electronic and thermoelectric properties of ZnFeNbAl Heusler compound

In this paper, we theoretically studied the physical properties of ZnFeNbAl compound in the Heusler structure. The results of formation energy, phonon dispersion and elastic constants suggest that ZnFeNbAl is chemically, dynamically and mechanically stable. The compound is an indirect bandgap semiconductor with a gap of 0.244 eV. The thermoelectric properties of ZnFeNbAl are investigated using BoltzTrap code. The Seebeck coefficient and lattice thermal conductivity are 180.80 mu V/K and 0.209 W/mK at room temperature, respectively. The resulting thermoelectric figure of merit (ZT) of the ZnFeNbAl compound reaches 0.69 over a wide temperature range, making it a promising thermoelectric material.