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