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Half-Heusler compounds usually exhibit relatively higher lattice thermalconductivity that is undesirable for thermoelectric applications. Here wedemonstrate by first-principles calculations and Boltzmann transport theorythat the BiBaK system is an exception, which has rather low thermalconductivity as evidenced by very small phonon group velocity and relaxationtime. Detailed analysis indicates that the heavy Bi and Ba atoms form acage-like structure, inside which the light K atom rattles with larger atomicdisplacement parameters. In combination with its good electronic transportproperties, the BiBaK shows a maximum n-type ZT value of 1.9 at 900 K, whichoutperforms most half-Heusler thermoelectric materials.

High thermoelectric performance of half-Heusler compound BiBaK with intrinsically low lattice thermal conductivity