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