Publikation:

Length dependence of the thermal conductance of alkane-based single-molecule junctions : an ab-initio study

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Klöckner_0-383692.pdf
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2016

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http://nbn-resolving.de/urn:nbn:de:bsz:352-0-383692
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https://doi.org/10.1103/PhysRevB.94.205425
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http://arxiv.org/abs/1609.03827v2

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Physical Review B. 2016, 94(20), 205425. ISSN 2469-9950. eISSN 2469-9969. Available under: doi: 10.1103/PhysRevB.94.205425

Zusammenfassung

Motivated by recent experiments, we present here a systematic ab-initio study of the length dependence of the thermal conductance of single-molecule junctions. We make use of a combination of density functional theory with non-equilibrium Green's function techniques to investigate the length dependence of the phonon transport in single alkane chains, contacted with gold electrodes via both thiol and amine anchoring groups. Additionally, we study the effect of the substitution of the hydrogen atoms in the alkane chains by heavier fluorine atoms to form polytetrafluoroethylenes. Our results demonstrate that (i) the room-temperature thermal conductance is fairly length-independent for chains with more than 5 methylene units and (ii) the efficiency of the thermal transport is strongly influenced by the strength of the phononic metal-molecule coupling. Our study sheds new light onto the phonon transport in molecular junctions, and it provides clear guidelines for the design of molecular junctions for thermal management.

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530 Physik

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ISO 690KLÖCKNER, Jan C., Marius BÜRKLE, Juan Carlos CUEVAS, Fabian PAULY, 2016. Length dependence of the thermal conductance of alkane-based single-molecule junctions : an ab-initio study. In: Physical Review B. 2016, 94(20), 205425. ISSN 2469-9950. eISSN 2469-9969. Available under: doi: 10.1103/PhysRevB.94.205425
BibTex
@article{Klockner2016-09-13T13:42:52ZLengt-36775,
  year={2016},
  doi={10.1103/PhysRevB.94.205425},
  title={Length dependence of the thermal conductance of alkane-based single-molecule junctions : an ab-initio study},
  number={20},
  volume={94},
  issn={2469-9950},
  journal={Physical Review B},
  author={Klöckner, Jan C. and Bürkle, Marius and Cuevas, Juan Carlos and Pauly, Fabian},
  note={9 pages, 7 figures Article Number: 205425}
}
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9 pages, 7 figures
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