Suppression of Phonon Transport in Molecular Christmas Trees

Famili, Marjan and Grace, Iain and Sadeghi, Hatef and Lambert, Colin J. (2017) Suppression of Phonon Transport in Molecular Christmas Trees. ChemPhysChem, 18 (10). pp. 1234-1241. ISSN 1439-4235

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Minimising the phonon thermal conductance of self-assembled molecular films, whilst preserving their electrical properties, is highly desirable, both for thermal management at the nanoscale and for the design of high-efficiency thermoelectric materials. Here we highlight a new strategy for minimising the phonon thermal conductance of Christmas-tree-like molecules composed of a long trunk, along which phonons can propagate, attached to pendant molecular branches. We demonstrate that phonon transport along the trunk is suppressed by Fano resonances associated with internal vibrational modes of the branches and that thermal conductance is suppressed most-effectively in molecules with pendant branches of different lengths. As examples, we use density functional theory to demonstrate the reduction in phonon transport in tree-like molecules formed from alkane or acene trunks with various pendant branches.

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This is the peer reviewed version of the following article: M. Famili, I. Grace, H. Sadeghi, C. J. Lambert, ChemPhysChem 2017, 18, 1234 which has been published in final form at This article may be used for non-commercial purposes in accordance With Wiley Terms and Conditions for self-archiving.
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?? atomic and molecular physics, and opticsphysical and theoretical chemistry ??
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26 Apr 2017 10:48
Last Modified:
31 Jan 2024 00:29