Screening strategy for developing thermoelectric interface materials

Thermoelectric interface materials (TEiMs) are essential to the development of thermoelectric generators. Common TEiMs use pure metals or binary alloys but have performance stability issues. Conventional selection of TEiMs generally relies on trial-and-error experimentation. We developed a TEiM screening strategy that is based on phase diagram predictions by density functional theory calculations. By combining the phase diagram with electrical resistivity and melting points of potential reaction products, we discovered that the semimetal MgCuSb is a reliable TEiM for high-performance MgAgSb. The MgCuSb/MgAgSb junction exhibits low interfacial contact resistivity (ρ_c <1 microhm square centimeter) even after annealing at 553 kelvin for 16 days. The fabricated two-pair MgAgSb/Mg_3.2Bi_1.5Sb_0.5 module demonstrated a high conversion efficiency of 9.25% under a 300 kelvin temperature gradient. We performed an international round-robin testing of module performance to confirm the measurement reliability. The strategy can be applied to other thermoelectric materials, filling a vital gap in the development of thermoelectric modules.