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Half Heusler (HH) alloys with 18 valence electron count have attractedsignificant interest in the area of research related to thermoelectrics.Understanding the novel transport properties exhibited by these systems withsemiconducting ground state is an important focus area in this field. Largethermal conductivity shown by most of the HH alloy possesses a major hurdle inimproving the figure of merit (ZT). Additionally, understanding the mechanismof thermal conduction in heavy constituents HH alloys is an interesting aspect.Here, we have investigated the high temperature thermoelectric properties ofZrIrSb through experimental studies, phonon dispersion and electronic bandstructure calculations. ZrIrSb is found to exhibit substantially lowermagnitude of resistivity and Seebeck coefficient near room temperature, owingto existence of anti-site disorder between Ir/Sb and vacant sites.Interestingly, in ZrIrSb, lattice thermal conductivity is governed by couplingbetween the acoustic and low frequency optical phonon modes, which originatesdue to heavier Ir/Sb atoms. This coupling leads to an enhancement in theUmklapp processes due to the optical phonon excitations near zone boundary,resulting in a lower magnitude of \k{appa}L. Our studies point to the fact thatthe simultaneous existence of two heavy mass elements within a simple unit cellcan substantially decrease the lattice degrees of freedom.

Optical phonon modes assisted thermal conductivity in p-type ZrIrSb Half-Heusler alloy: A combined experimental and computational study