Investigation of structural, electrical, dynamical, optical, and thermoelectric properties of Sr‐doped Mg2Si systems using frst‐principles calculations

Abstract

This research article explores the comprehensive characterization of Mg8Si4 and Sr2Mg6Si8 systems, delving into their structural, electrical, dynamical, optical, and thermoelectric properties. Employing GGA and HSE06 hybrid functional calculations alongside semiclassical Boltzmann technique calculations, the study reveals intriguing insights. Through examination of cohesive and formation energies, it is established that Sr2Mg6Si8 exhibits the most stable condition. Phonon dispersion confrms the structural stability of both compounds. Mg8Si4 possesses an indirect band gap of 0.222 eV, whereas Sr2Mg6Si8 showcases a direct band gap of 0.752 eV under HSE06 analysis. Notably, Sr2Mg6Si8 displays superior electrical conductivity and Seebeck coefcient despite low lattice thermal conductivity, resulting in a promising thermoelectric fgure of merit (ZT) of 0.64 at 700 K. Moreover, the composition Sr2Mg6Si4 exhibits a notable Power Factor of 4× 1012 WK−2 m−1 s−1 at 700 K, highlighting its potential for thermoelectric applications.