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

Xinyu Wang; Jingchao Zhang; Yue Chen; Paddy K L Chan

doi:10.1039/c7cp01958k

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

Phys Chem Chem Phys. 2017 Jun 21;19(24):15933-15941. doi: 10.1039/c7cp01958k.

Authors

Xinyu Wang¹, Jingchao Zhang, Yue Chen, Paddy K L Chan

Affiliation

¹ Department of Mechanical Engineering, The University of Hong Kong, Hong Kong. pklc@hku.hk yuechen@hku.hk.

PMID: 28590478
DOI: 10.1039/c7cp01958k

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.