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Article: Phonon thermal conduction in a graphene-C3N heterobilayer using molecular dynamics simulations

TitlePhonon thermal conduction in a graphene-C3N heterobilayer using molecular dynamics simulations
Authors
KeywordsC3N
grapheme
heterobilayer
in-plane thermal conductivity
molecular dynamics
Issue Date2019
PublisherInstitute of Physics Publishing. The Journal's web site is located at http://www.iop.org/journals/nano
Citation
Nanotechnology, 2019, v. 30 n. 7, p. article no. 075403 How to Cite?
AbstractTwo-dimensional (2D) graphene (GRA) and polyaniline (C3N) monolayers are attracting growing research interest due to their excellent electrical and thermal properties. In this work, in-plane and out-of-plane phonon thermal conduction of GRA–C3N heterobilayer are systematically investigated by using classical molecular dynamics simulations. Effects of system size, temperature and interlayer coupling strength on the in-plane thermal conductivity (k) and out-of-plane interfacial thermal resistance (R) are evaluated. Firstly, a monotonic increasing trend of k with increasing system size is observed, while a negative correlation between thermal conductivity and temperature is revealed. The interlayer coupling strength is found to have a weak effect on the in-plane thermal conductivity of the heterobilayer. Secondly, at T = 300 K and χ = 1, the predicted R of GRA → C3N and C3N → GRA are 1.29 × 10−7 K m2 W−1 and 1.35 × 10−7 K m2 W−1, respectively, which indicates that there is no significant thermal rectification phenomenon. It can also be observed that R decreases monotonically with increasing temperature and coupling strength due to the enhanced Umklapp phonon scattering and the phonon transmission probability across the interface. Phonon density of states, phonon dispersions and participation ratios are evaluated to reveal the mechanism of heat conduction in the heterobilayer. This work contributes the valuable thermal information to modulate the phonon behaviors in 2D heterobilayer based nanoelectronics.
Persistent Identifierhttp://hdl.handle.net/10722/272241
ISSN
2017 Impact Factor: 3.404
2015 SCImago Journal Rankings: 1.196

 

DC FieldValueLanguage
dc.contributor.authorHan, D-
dc.contributor.authorWang, X-
dc.contributor.authorDing, W-
dc.contributor.authorChen, Y-
dc.contributor.authorZhang, J-
dc.contributor.authorXin, G-
dc.contributor.authorCheng, L-
dc.date.accessioned2019-07-20T10:38:26Z-
dc.date.available2019-07-20T10:38:26Z-
dc.date.issued2019-
dc.identifier.citationNanotechnology, 2019, v. 30 n. 7, p. article no. 075403-
dc.identifier.issn0957-4484-
dc.identifier.urihttp://hdl.handle.net/10722/272241-
dc.description.abstractTwo-dimensional (2D) graphene (GRA) and polyaniline (C3N) monolayers are attracting growing research interest due to their excellent electrical and thermal properties. In this work, in-plane and out-of-plane phonon thermal conduction of GRA–C3N heterobilayer are systematically investigated by using classical molecular dynamics simulations. Effects of system size, temperature and interlayer coupling strength on the in-plane thermal conductivity (k) and out-of-plane interfacial thermal resistance (R) are evaluated. Firstly, a monotonic increasing trend of k with increasing system size is observed, while a negative correlation between thermal conductivity and temperature is revealed. The interlayer coupling strength is found to have a weak effect on the in-plane thermal conductivity of the heterobilayer. Secondly, at T = 300 K and χ = 1, the predicted R of GRA → C3N and C3N → GRA are 1.29 × 10−7 K m2 W−1 and 1.35 × 10−7 K m2 W−1, respectively, which indicates that there is no significant thermal rectification phenomenon. It can also be observed that R decreases monotonically with increasing temperature and coupling strength due to the enhanced Umklapp phonon scattering and the phonon transmission probability across the interface. Phonon density of states, phonon dispersions and participation ratios are evaluated to reveal the mechanism of heat conduction in the heterobilayer. This work contributes the valuable thermal information to modulate the phonon behaviors in 2D heterobilayer based nanoelectronics.-
dc.languageeng-
dc.publisherInstitute of Physics Publishing. The Journal's web site is located at http://www.iop.org/journals/nano-
dc.relation.ispartofNanotechnology-
dc.rightsNanotechnology. Copyright © Institute of Physics Publishing.-
dc.rightsThis is an author-created, un-copyedited version of an article published in [insert name of journal]. IOP Publishing Ltd is not responsible for any errors or omissions in this version of the manuscript or any version derived from it. The Version of Record is available online at http://dx.doi.org/[insert DOI].-
dc.subjectC3N-
dc.subjectgrapheme-
dc.subjectheterobilayer-
dc.subjectin-plane thermal conductivity-
dc.subjectmolecular dynamics-
dc.titlePhonon thermal conduction in a graphene-C3N heterobilayer using molecular dynamics simulations-
dc.typeArticle-
dc.identifier.emailChen, Y: yuechen@hku.hk-
dc.identifier.authorityChen, Y=rp01925-
dc.description.naturelink_to_subscribed_fulltext-
dc.identifier.doi10.1088/1361-6528/aaf481-
dc.identifier.pmid30524108-
dc.identifier.scopuseid_2-s2.0-85058926889-
dc.identifier.hkuros298970-
dc.identifier.volume30-
dc.identifier.issue7-
dc.identifier.spagearticle no. 075403-
dc.identifier.epagearticle no. 075403-
dc.publisher.placeUnited Kingdom-

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