Abstract
In this work, we investigate the thermoelectric properties of half-Heusler (hH) alloy NbFeTe within the framework of the semi-classical Boltzmann transport theory in integration with the density functional theory. We have evaluated the elastic properties and phonons as well. Calculations have been performed to find relaxation time for both types of carriers. Thermal conductivity is evaluated by using the Callaway model. The lattice thermal conductivity in NbFeTe (similar to 3.89 W/mK at 300 K) is significantly lowered in comparison to previously studied compound NbFeSb (22.0 W/mK at 300 K) by Fang et.al. A maximum ZT equal to 0.42 and 0.86 is obtained at 1300 K in n-type and p-type NbFeTe, respectively which highlight the potential of NbFeTe hH alloy for TE applications.