A Search for Thermoelectric Material Suitable for Green Energy Applications in Iron-Based Quaternary Heusler Alloy

Abstract

Alternative sources of clean energy are essential in view of the growing global demand for energy and its impact on the environment. Thermoelectric (TE) technology has been discovered to be the ideal answer to these problems because it can convert heat directly into electricity without producing noise and emitting CO₂. Fortunately, Heusler compounds have been shown to be good TE materials. Thus, the intention of this investigation is to find material with promising thermoelectric properties that will be suitable for TE applications. Therefore, in this work, the thermoelectric, structural stability, magnetic, optical and electronic properties of FeCrVGa are examined by the density functional theory (DFT) and the BoltzTrap code configured in Wien2k. The results obtained for structural properties reveal that FeCrVGa is stable in the ferromagnetic Y^III-type. The computed phonon dispersion and formation energy confirm the dynamic stability and possibility of fabricating FeCrVGa by experimental means. Additionally, the modified Becke-Johanson (mBJ) potential is applied to ensure accurate band gap results. The electronic behavior reveals that this material is half-metallic (HM) in nature, with metallic and semiconductor behavior in the spin down and spin up channel. The calculated thermoelectric properties, including electronic zT (= 0.72) at 300 K for FeCrVGa, suggests its suitability for thermoelectric applications.