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  • cphc201700147

    Rights statement: 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 http://onlinelibrary.wiley.com/doi/10.1002/cphc.201700147/abstract This article may be used for non-commercial purposes in accordance With Wiley Terms and Conditions for self-archiving.

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Suppression of Phonon Transport in Molecular Christmas Trees

Research output: Contribution to journalJournal article

Published
<mark>Journal publication date</mark>19/05/2017
<mark>Journal</mark>ChemPhysChem
Issue number10
Volume18
Number of pages8
Pages (from-to)1234-1241
Publication statusPublished
Early online date21/03/17
Original languageEnglish

Abstract

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.

Bibliographic note

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 http://onlinelibrary.wiley.com/doi/10.1002/cphc.201700147/abstract This article may be used for non-commercial purposes in accordance With Wiley Terms and Conditions for self-archiving.