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

Literature Information

Publication Date 2017-05-19
DOI 10.1039/C7CP01958K
Impact Factor 3.676
Authors

Xinyu Wang, Jingchao Zhang, Yue Chen, Paddy K. L. Chan


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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.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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