Survey of Possible Thermoelectricity in a, B and y Phases of HINiPb Half-Heusler Compound by First Principle Approach.
DOI:
https://doi.org/10.36108/ujees/5202.70.0123Keywords:
Density functional theory, Boltzmann transport approach, Power factor, Figure of merit, Half-HeuslerAbstract
The three phases of half-Heusler alloys were examined via density functional and Boltzmann transport approach. Perdew-Burke-Ernzhof Projector Augmented Wave (PBE-PAW) within the Generalized Gradient Approximation (GGA) technique was employed in this study. The quantum simulations affirmed phase as the most stable phase with least total energy and direct band gap energy of 0.1eV at points . Transport properties such as: electrical conductivity, Seebeck coefficient, figure of merit and power factor as function of holes concentrations were analysed at temperature range of 300K to 1000K for and Phases of HfNiPb half-Heusler alloys. Little variation was recorded in the lattice parameter for the three phases. The figure of merit revealed p-type semiconductor systems. We observed high value of figure of merits at temperature 800K (0.65), at 1000K (0.58) and average value at 300K(0.45) for beta( ) phase. This study revealed HfNiPb is a promising thermoelectric material with the computed Seebeck, and dimensionless figure of merit’s data.
