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Half-Heusler(HH) alloys have shown promising thermoelectric properties in themedium and high temperature range. To harness these material properties forthermoelectric applications, it is important to realize electrical contactswith low electrical contact resistivity. However, little is known about thedetailed structural and electronic properties of such contacts, and theexpected values of contact resistivity. Here, we employ atomistic ab initiocalculations to study electrical contacts in a subclass of HH alloys consistingof the compounds HfCoSb, HfZrCoSb, and HfZrNiSn. By using Ag as a prototypicalmetal, we show that the termination of the HH material critically determinesthe presence or absence of strong deformations at the interface. Our studyincludes contacts to doped materials, and the results indicate that the p-typematerials generally form ohmic contacts while the n-type materials have a smallSchottky barrier. We calculate the temperature dependence of the contactresistivity in the low to medium temperature range and provide quantitativevalues that set lower limits for these systems.

Atomistic Study of the Electronic Contact Resistivity Between the Half-Heusler Alloys (HfCoSb, HfZrCoSb, HfZrNiSn) and the Metal Ag