Nano-domains in thermoelectric Half-Heusler CoTi₀.₅Sc₀.₅Sb alloys

Titelangaben

Miranda Mena, Joaquin ; Schoberth, Heiko G. ; Gruhn, Thomas ; Emmerich, Heike:
Nano-domains in thermoelectric Half-Heusler CoTi₀.₅Sc₀.₅Sb alloys.
In: MRS Online Proceedings Library. Bd. 1735 (2014) . - S. 1-7.
ISSN 1946-4274
DOI: https://doi.org/10.1557/opl.2015.295

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Abstract

Nano-phase separation is of great relevance for functional materials like thermoelectrics. Indeed, nano-domains in CoSb-based half-Heusler thermoelectrics have been found to reduce the lattice heat conductivity, which increases the figure of merit. Within this context, we studied the configurational energy in the alloy CoTi0.5Sc0.5Sb by means of first-principle calculations. We consider structures formed by Ti (Sc) nano-domains. In recent publications we have showed that these domains are the most stable atomic configurations. In this work we found that for a given concentration the electronic density of states is considerably modified as the volume of the domains are increased.