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Interfacial Thermal Transport across Graphene and Organic Semiconductor by Molecular Dynamics Simulation

Abstract

The interfacial thermal transport across graphene and organic semiconductor, dinaphtho[2,3-b:2’,3’-f]thieno[3,2-b]thiophene (DNTT) is investigated by molecular dynamics simulation. The average thermal boundary resistance (TBR) of graphene and DNTT is 4.880.12 10-8 m2-K/W at 300 K. We find that TBR of graphene-DNTT heterostructure possesses the as high as 83.4% reduction after the hydrogenation of graphene. Moreover, as graphene vacancy increases from 0% to 6%, the TBR drops up to 39.6%. The reduction of TBR mainly attributes to the coupling enhancement of the graphene and DNTT phonons as evaluated from the phonon density of states. On the other hand, TBR keeps a constant value while the vacancy in the DNTT layer is increasing. The TBR would decrease when the temperature and coupling strength increase. These findings provide a useful guideline for the thermal management of the graphene-based organic electronic devices, especially the large area transistor array or sensors.

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Publication details

The article was received on 27 Mar 2017, accepted on 19 May 2017 and first published on 19 May 2017


Article type: Paper
DOI: 10.1039/C7CP01958K
Citation: Phys. Chem. Chem. Phys., 2017, Accepted Manuscript
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    Interfacial Thermal Transport across Graphene and Organic Semiconductor by Molecular Dynamics Simulation

    X. Wang, J. Zhang, Y. Chen and P. K. L. Chan, Phys. Chem. Chem. Phys., 2017, Accepted Manuscript , DOI: 10.1039/C7CP01958K

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