Phonon interference effects in molecular junctions

Troels Markussen

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We study coherent phonon transport through organic, p-conjugated molecules. Using first principles calculations and Green's function methods, we find that the phonon transmission function in cross-conjugated molecules, like meta-connected benzene, exhibits destructive quantum interference features very analogous to those observed theoretically and experimentally for electron transport in similar molecules. The destructive interference features observed in four different cross-conjugated molecules significantly reduce the thermal conductance with respect to linear conjugated analogues. Such control of the thermal conductance by chemical modifications could be important for thermoelectric applications of molecular junctions.
Original languageEnglish
JournalJournal of Chemical Physics
Issue number24
Pages (from-to)244101
Number of pages10
Publication statusPublished - 2013

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© 2013 AIP Publishing LLC


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