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

Half Heusler (HH) alloys with 18 valence electron count have attracted significant interest in the area of research related to thermoelectrics. Understanding the novel transport properties exhibited by these systems with semiconducting ground state is an important focus area in this field. Large thermal conductivity shown by most of the HH alloy possesses a major hurdle in improving the figure of merit (ZT). Additionally, understanding the mechanism of thermal conduction in heavy constituents HH alloys is an interesting aspect. Here, we have investigated the high temperature thermoelectric properties of ZrIrSb through experimental studies, phonon dispersion and electronic band structure calculations. ZrIrSb is found to exhibit substantially lower magnitude of resistivity and Seebeck coefficient near room temperature, owing to existence of anti-site disorder between Ir/Sb and vacant sites. Interestingly, in ZrIrSb, lattice thermal conductivity is governed by coupling between the acoustic and low frequency optical phonon modes, which originates due to heavier Ir/Sb atoms. This coupling leads to an enhancement in the Umklapp 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 that the simultaneous existence of two heavy mass elements within a simple unit cell can substantially decrease the lattice degrees of freedom.