Journal
PHYSICAL REVIEW B
Volume 94, Issue 20, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.94.205425
Keywords
-
Funding
- Carl Zeiss Foundation
- Junior Professorship Program of the Ministry of Science, Research, and the Arts of the state of Baden-Wurttemberg
- Japan Society for the Promotion of Science [15H06889]
- Spanish Ministry of Economy and Competitiveness [FIS2014-53488-P]
- German Research Foundation (DFG) and Collaborative Research Center [(SFB) 767]
- Grants-in-Aid for Scientific Research [15H06889] Funding Source: KAKEN
Ask authors/readers for more resources
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 nonequilibrium 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 light on the phonon transport in molecular junctions, and it provides clear guidelines for the design of molecular junctions for thermal management.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available