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• W2318151921 startingPage "2920" @default.
• W2318151921 abstract "Using first-principles calculations, we investigated the thermoelectric properties of a newly synthesized Si-based ternary clathrate K8Al8Si38, composed of ∼1 nm hollow cages with a metal atom inside. This compound contains solely Earth abundant elements. We found that, similar to other nanostructured type I clathrates, this system is a semiconductor and has a low thermal conductivity (∼1 W/mK). It was long believed that the mere presence of rattling centers was responsible for the low lattice thermal conductivity of type I clathrates. We found instead that the cage structural disorder induced by atomic substitution plays a crucial role in determining the conductivity of these materials, in addition to the dynamics of the guest atoms. Our calculations showed that the latter is substantially affected by the charge transfer between the metal and the cages. Our results provide design rules for the search of new types of promising nanocage structured thermoelectric materials." @default.
• W2318151921 created "2016-06-24" @default.
• W2318151921 creator A5007878446 @default.
• W2318151921 creator A5058293814 @default.
• W2318151921 date "2014-04-28" @default.
• W2318151921 modified "2023-10-14" @default.
• W2318151921 title "Nanostructured Clathrate Phonon Glasses: Beyond the Rattling Concept" @default.
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• W2318151921 doi "https://doi.org/10.1021/nl501021m" @default.
• W2318151921 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/24762084" @default.
• W2318151921 hasPublicationYear "2014" @default.
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