First-principles calculations to investigate static and dynamic stability, electronic, optical and thermoelectric of Zr2TiSi Heuslerene

Abstract

Based on the density functional theory, mechanical stability, electronic, optical and thermoelectric properties of Zr 2 TiSi Heuslerene have been investigated. This compound has phonon stability with the ground state point of energy – volume curve and has2µ B magnetic moment. It has a 0.24 eV energy gap along with M point by mBJ approximation. The optical properties confirm its semiconductor behavior so that the static value of the dielectric function in both x and z directions is 3.8 and 6.6, respectively. Moreover, the imaginary part of the dielectric function has very minimal close to zero at lower energies in the x and z directions, tending to be semiconductors as confirmed by its absorption function. The Seebeck coefficient of this compound reveals a significant value of 230 μvk −1 at low temperatures and less than 40 μvk −1 at room temperature. The figure of merit provides that its highest thermoelectric coefficient occurs at low temperatures and 100 K.