Achieving high thermoelectric performance of triple half-Heusler compositions enabled by high-throughput screening

Abstract

In this study, we have conducted the experimental screening of 90 compositions expected to form DHH/THH compounds. For the high-throughput experiment, liquid phase synthesis was used to check the synthesizability of half Heusler structures. Based on the high-throughput experimental screening, 2 compositions, MgV₂Co₃Sb₃ and Mg₂NbNi₃Sb₃, were selected and synthesized as bulk materials to measure the thermoelectric properties. Both compositions showed low thermal conductivity as a family of half Heusler compounds and MgV₂Co₃Sb₃ showed the highest zT > 0.7 at 973 K as a triple half Heusler composition.