First-Principles Study of Thermoelectric Properties of Half-Heusler Alloy FeV1-xMnxSb (x=0,0.25,0.5,0.75 and 1)

A. Azhara, A.M.R. Dharmayantib aPhysics Study Program, Faculty of Science and Technology, Syarif Hidayatullah State Islamic University Jakarta, Ir H. Juanda Street No. 95, 15422, Tangerang Selatan, Indonesia bDepartment of Physics, Faculty of Mathematics and Natural Sciences, University of Indonesia, Margonda Raya Street, 16424, Depok, Indonesia

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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.

DOI:10.12693/APhysPolA.141.597 topics: figure of merit, Heusler alloy, Seebeck coefficient, thermoelectric