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Half-Heusler alloys such as the (Zr,Hf)NiSn intermetallic compounds areimportant thermoelectric materials for converting waste heat into electricity.Reduced electrical resistivity at the hot interface between the half-Heuslermaterial and a metal contact is critical for device performance, however thishas yet to be achieved in practice. Recent experimental work suggests that acoherent interface between half-Heusler and full-Heusler compounds can form dueto diffusion of transition metal atoms into the vacant sublattice of thehalf-Heusler lattice. We study theoretically the structural and electronicproperties of such an interface using a first-principles based approach thatcombines {\it ab initio} calculations with macroscopic modeling. We find thatthe prototypical interface HfNi$_2$Sn/HfNiSn provides very low contactresistivity and almost ohmic behavior over a wide range of temperatures anddoping levels. Given the potential of these interfaces to remain stable over awide range of temperatures, our study suggests that full-Heuslers might providenearly ideal electrical contacts to half-Heuslers that can be harnessed forefficient thermoelectric generator devices.

Atomistic study of an ideal metal/thermoelectric contact: the full-Heusler/half-Heusler interface