TiPdSn: A half Heusler compound with high thermoelectric performance

Abstract

The electronic, structural and thermoelectric properties of TiPdSn half Heusler material have been studied using density functional theory and semi classical Boltzmann transport theory. It has been found that TiPdSn is an indirect band gap semiconductor with band gap 0.48 eV. TiPdSn exhibits large power factor for p-type composition which is equal to 14.88 × 1011 W/msK2 at 700 K. The lattice thermal conductivity and relaxation time decrease with an increase in temperature. To analyze the stability of this compound, phonon properties like phonon dispersion, phonon density of states and heat capacity have been calculated. The maximum value of ZT, which is equal to 0.74, is attained at 500 K.