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• W3099009385 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." @default.
• W3099009385 created "2020-11-23" @default.
• W3099009385 creator A5007878446 @default.
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• W3099009385 date "2018-12-11" @default.
• W3099009385 modified "2023-10-16" @default.
• W3099009385 title "Atomistic study of an ideal metal/thermoelectric contact: The full-Heusler/half-Heusler interface" @default.
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• W3099009385 doi "https://doi.org/10.1063/1.5052271" @default.
• W3099009385 hasPublicationYear "2018" @default.
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