First- Principles Exploration of Structural, Electronic and Thermoelectric Properties of VRhSi Half-Heusler Compound .

Abstract

This study probed into theoretical analysis of structural, electronic and thermoelectric properties of half-Heusler VRhSi compound within the framework of Generalized Gradient Approximation (GGA) using Perdew-Burke-Errnzerhof for solids (PBEsol) based on Density Functional Theory (DFT). The optimized lattice parameter (5.65Å), volume (6.67a.u3), pressure (161KBar) and pressure derivative (3.99) were calculated using third order Birch-Munaghan Equation of State. This material has an indirect energy band gap of 0.28eV as expressed by electronic structure. Thermoelectric properties as a function of electrons and holes concentrations at various temperatures 300K, 500K and 800K were examined from the semi-classical Boltzmann Transport equation. This study revealed p-type semiconductor VRhSi half-Heusler compound with high power factor, Seebeck coefficient, electronic fitness function and figure of merit as a suitable material for thermoelectric functionalities.