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

摘要: Half-Heusler alloys such as the (Zr,Hf)NiSn intermetallic compounds are important thermoelectric materials for converting waste heat into electricity. Reduced electrical resistivity at hot interface between half-Heusler material and a metal contact is critical device performance, however this has yet to be achieved in practice. Recent experimental work suggests that coherent full-Heusler can form due diffusion of transition atoms vacant sublattice lattice. We study theoretically structural electronic properties an using first-principles based approach combines {\it ab initio} calculations with macroscopic modeling. find prototypical HfNi$_2$Sn/HfNiSn provides very low almost ohmic behavior over wide range temperatures doping levels. Given potential these interfaces remain stable temperatures, our full-Heuslers might provide nearly ideal contacts half-Heuslers harnessed efficient generator devices.