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

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 m 2 K W 1 at 300 K. We... Full description

Journal Title: Physical Chemistry Chemical Physics 2017, Vol.19(24), pp.15933-15941
Main Author: Wang, Xinyu
Other Authors: Zhang, Jingchao , Chen, Yue , Chan, Paddy K. L.
Format: Electronic Article Electronic Article
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ID: ISSN: 1463-9076 ; E-ISSN: 1463-9084 ; DOI: 10.1039/c7cp01958k
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title: Investigation of interfacial thermal transport across graphene and an organic semiconductor using molecular dynamics simulations
format: Article
creator:
  • Wang, Xinyu
  • Zhang, Jingchao
  • Chen, Yue
  • Chan, Paddy K. L.
subjects:
  • Organic Semiconductors
  • Reduction
  • Coupling
  • Graphene
  • Simulation
  • Molecular Dynamics
  • Vacancies
  • Phonons
  • Miscellaneous Sciences (So)
  • Chemical and Electrochemical Properties (MD)
  • Chemical and Electrochemical Properties (Ep)
  • Chemical and Electrochemical Properties (Ed)
  • Chemical and Electrochemical Properties (EC)
ispartof: Physical Chemistry Chemical Physics, 2017, Vol.19(24), pp.15933-15941
description: 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 m 2 K W 1 at 300 K. We find that TBR of a grapheneDNTT 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.
language:
source:
identifier: ISSN: 1463-9076 ; E-ISSN: 1463-9084 ; DOI: 10.1039/c7cp01958k
fulltext: no_fulltext
issn:
  • 1463-9076
  • 1463-9084
  • 14639084
  • 14639076
url: Link


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titleInvestigation of interfacial thermal transport across graphene and an organic semiconductor using molecular dynamics simulations
creatorWang, Xinyu ; Zhang, Jingchao ; Chen, Yue ; Chan, Paddy K. L.
ispartofPhysical Chemistry Chemical Physics, 2017, Vol.19(24), pp.15933-15941
identifier
descriptionThe 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 m 2 K W 1 at 300 K. We find that TBR of a grapheneDNTT 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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subjectOrganic Semiconductors ; Reduction ; Coupling ; Graphene ; Simulation ; Molecular Dynamics ; Vacancies ; Phonons ; Miscellaneous Sciences (So) ; Chemical and Electrochemical Properties (MD) ; Chemical and Electrochemical Properties (Ep) ; Chemical and Electrochemical Properties (Ed) ; Chemical and Electrochemical Properties (EC);
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titleInvestigation of interfacial thermal transport across graphene and an organic semiconductor using molecular dynamics simulations
descriptionThe 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 m 2 K W 1 at 300 K. We find that TBR of a grapheneDNTT 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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titleInvestigation of interfacial thermal transport across graphene and an organic semiconductor using molecular dynamics simulations
authorWang, Xinyu ; Zhang, Jingchao ; Chen, Yue ; Chan, Paddy K. L.
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abstractThe 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 m 2 K W 1 at 300 K. We find that TBR of a grapheneDNTT 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.
doi10.1039/c7cp01958k
pages15933-15941
date2017-06-21