Unveiling the mechanical and dynamical stability to the contribution of transport properties of FeNbSb: A first principle approach

Abstract

This study adopts first principle calculations to probe the electronic, elastic, vibrational, and transport properties of FeNbSb Alloys. The elastic and phonon properties were deduced to explain the stability and dynamical nature of FeNbSb alloy. Voigt-Reuss-Hill approximation was used for the mechanical properties, Poisson's ratio for brittleness, while Pugh's rule was used to estimate the alloy ductility. Besides, the absence of negative frequency revealed the dynamical stability of FeNbSb. Also, the thermal conductivity, electrical conductivity, power factor, and Seebeck coefficient were estimated in terms of energy relative to the Fermi level at 300K≤T≤800K. The study achieved a power factor of 15×1011μW/cmK2s and a maximum zT of 0.52 at 800K for FeNbSb. In conclusion, the result of this study suggests that FeNbSb p-type is a suitable material for thermoelectricity.