First-Principles Study of Thermoelectric Properties of Half-Heusler Alloy FeV_1-xMn_xSb (x=0,0.25,0.5,0.75 and 1)

Abstract

The theoretical study of the thermoelectric properties of the FeV1-xMnxSb half-Heusler alloy (x = 0, 0.25, 0.5, 0.75, and 1) has been conducted using density functional theory.The aim of this research was to investigate the effect of Mn substitution on the FeVSb system in order to achieve a higher value of ZT .Our findings show that a system with an Mn doping concentration of x = 0.75 achieves the highest values of ZT ∼ 0.90 for the spin-down states in the temperature range from 300 to 800 K, making it a promising candidate for future thermoelectric applications.On the other hand, the Mn substitution also triggers the magnetic moment formation and causes a large spin polarization at the Fermi level, leading the system to change from insulator to half-metallic.