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dc.contributor.authorSandonas, Leonardo Medrano
dc.contributor.authorSevinçli, Haldun
dc.contributor.authorGutierrez, Rafael
dc.contributor.authorCuniberti, Gianaurelio
dc.date.accessioned2019-02-04T12:39:23Z
dc.date.available2019-02-04T12:39:23Z
dc.date.issued2018-02
dc.identifier.citationSandonas, L. M., Sevinçli, H., Gutierrez, R., and Cuniberti, G. (2018). First-Principle-Based phonon transport properties of nanoscale graphene grain boundaries. Advanced Science, 5(2). doi:10.1002/advs.201700365en_US
dc.identifier.issn2198-3844
dc.identifier.urihttps://doi.org/10.1002/advs.201700365
dc.identifier.urihttp://hdl.handle.net/11147/7084
dc.description.abstractThe integrity of phonon transport properties of large graphene (linear and curved) grain boundaries (GBs) is investigated under the influence of structural and dynamical disorder. To do this, density functional tight-binding (DFTB) method is combined with atomistic Green's function technique. The results show that curved GBs have lower thermal conductance than linear GBs. Its magnitude depends on the length of the curvature and out-of-plane structural distortions at the boundary, having stronger influence the latter one. Moreover, it is found that by increasing the defects at the boundary, the transport properties can strongly be reduced in comparison to the effect produced by heating up the boundary region. This is due to the large reduction of the phonon transmission for in-plane and out-of-plane vibrational modes after increasing the structural disorder in the GBs.en_US
dc.description.sponsorshipTUBITAK (113C032 -- 115F445); Izmir Institute of Technology; BAGEP program of the Science Academy, Turkey; Deutscher Akademischer Austauschdienst (DAAD); German Research Foundation (DFG)en_US
dc.language.isoengen_US
dc.publisherWiley-VCH Verlagen_US
dc.relationinfo:eu-repo/grantAgreement/TUBITAK/BIDEB/113C032en_US
dc.relationinfo:eu-repo/grantAgreement/TUBITAK/MFAG/115F445en_US
dc.relation.isversionof10.1002/advs.201700365en_US
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.subjectDFTB calculationsen_US
dc.subjectGrain boundariesen_US
dc.subjectGrapheneen_US
dc.subjectLandauer theoryen_US
dc.subjectTransport propertiesen_US
dc.titleFirst-Principle-Based phonon transport properties of nanoscale graphene grain boundariesen_US
dc.typearticleen_US
dc.contributor.authorIDTR21371en_US
dc.contributor.iztechauthorSevinçli, Haldun
dc.relation.journalAdvanced Scienceen_US
dc.contributor.departmentIzmir Institute of Technology. Materials Science and Engineeringen_US
dc.identifier.volume5en_US
dc.identifier.issue2en_US
dc.identifier.wosWOS:000426200000028
dc.identifier.scopusSCOPUS:2-s2.0-85040521258
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US


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