Electronic, optical and huge figure of merit of MnFeTe Heuslerene

Abstract

Based on the density functional theory (DFT) calculations, the structural, electronic, optical and thermoelectric properties of the MnFeTe Heuslerene compound have been investigated. The total energy change curve in terms of volume refers to the ground state point and equilibrium volume. By applying mBJ approximation, this compound has perfect half-metallic behavior of 100% spin polarization at the Fermi level with 7[Formula: see text] magnetic moment. Optical calculations show that the semiconductor behavior with an optical absorption gap occurred by incident light perpendicular to the MnFeTe Heuslerene plane. The figure of merit coefficient (ZT) has reached 3.5 at 50[Formula: see text]K temperature, which makes it an excellent candidate for thermoelectric applications. Also, the power factor (PF) of this compound has reached its maximum value at room temperature.