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Issue 24, 2017
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Investigation of interfacial thermal transport across graphene and an organic semiconductor using molecular dynamics simulations

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Abstract

The interfacial thermal transport across graphene and an organic semiconductor, dinaphtho[2,3-b:2′,3′-f]thieno[3,2-b]thiophene (DNTT), is investigated using molecular dynamics simulations. The average thermal boundary resistance (TBR) of graphene and DNTT is 4.88 ± 0.12 × 10−8 m2 K W−1 at 300 K. We find that TBR of a graphene–DNTT heterostructure possesses as high as 83.4% reduction after the hydrogenation of graphene. Moreover, as the graphene vacancy increases from 0% to 6%, the TBR drops up to 39.6%. The reduction of TBR is mainly attributed to the coupling enhancement of 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 increases. 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 arrays or sensors.

Graphical abstract: Investigation of interfacial thermal transport across graphene and an organic semiconductor using molecular dynamics simulations

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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., 2017,19, 15933-15941
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    Investigation of interfacial thermal transport across graphene and an organic semiconductor using molecular dynamics simulations

    X. Wang, J. Zhang, Y. Chen and P. K. L. Chan, Phys. Chem. Chem. Phys., 2017, 19, 15933
    DOI: 10.1039/C7CP01958K

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