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Atomistic study of an ideal metal/thermoelectric contact: the full-Heusler/half-Heusler interface
- Source :
- APL Materials 7, 013202 (2019)
- Publication Year :
- 2018
-
Abstract
- 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 the hot interface between the half-Heusler material and a metal contact is critical for device performance, however this has yet to be achieved in practice. Recent experimental work suggests that a coherent interface between half-Heusler and full-Heusler compounds can form due to diffusion of transition metal atoms into the vacant sublattice of the half-Heusler lattice. We study theoretically the structural and electronic properties of such an interface using a first-principles based approach that combines {\it ab initio} calculations with macroscopic modeling. We find that the prototypical interface HfNi$_2$Sn/HfNiSn provides very low contact resistivity and almost ohmic behavior over a wide range of temperatures and doping levels. Given the potential of these interfaces to remain stable over a wide range of temperatures, our study suggests that full-Heuslers might provide nearly ideal electrical contacts to half-Heuslers that can be harnessed for efficient thermoelectric generator devices.<br />Comment: 8 pages, 8 figures
- Subjects :
- Condensed Matter - Materials Science
Subjects
Details
- Database :
- arXiv
- Journal :
- APL Materials 7, 013202 (2019)
- Publication Type :
- Report
- Accession number :
- edsarx.1812.07189
- Document Type :
- Working Paper
- Full Text :
- https://doi.org/10.1063/1.5052271