Ti based half Heusler compounds: A new on the screen with robustic thermoelectric performance

This work presents the theoretical investigation of electronic and thermal transport properties of newly reported TiIrX(X = As, Sb) half Heusler stable compounds. Their reported band structures provide an indication of promising thermoelectric performance having band gap of 0.72 eV (TiIrAs) and 1.37 eV (TiIrSb), showing their semiconductor nature. An explicit study of temperature dependent Seebeck coefficient, electrical conductivity, electronic thermal conductivity, lattice thermal conductivity, figure of merit and relaxation time is executed. It has been observed that among the mentioned materials, TiIrSb has high value of figure of merit equal to 0.88 at 1000 K. These theoretically findings may fertile ground to realize these materials experimentally. (C) 2017 Elsevier B.V. All rights reserved.