Abstract
In the present report, the electronic, mechanical, phonon and thermoelectric properties of stable TaIrSn novel Half Heusler compound are being evaluated using density functional theory and Boltzmann transport equations. This material is recently investigated in (2015) [8]. This is found to be a semiconductor with energy band gap of 1.14 eV. This material is being reported as thermoelectric material for the first time. The Seebeck coefficient increases with temperature and attains the maximum value 661.93 mu V/K at 900 K and after that it decreases with temperature. The p-type TaIrSn material has achieved the maximum value of ZT of 0.61 at 900 K. (C) 2017 Elsevier B.V. All rights reserved.