Thermal conductance bottleneck of a three dimensional grapheneCNT hybrid structure: a molecular dynamics simulation

Three dimensional (3D) grapheneCNT hybrid structures (GCNTs) are promising materials for applications including capacitors and gas storage and separation devices, however until now their thermal conductance mechanism has scarcely been studied. These hybrid nanomaterials are particularly suitable as...

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Veröffentlicht in:Physical chemistry chemical physics : PCCP 2019-12, Vol.22 (1), p.337-343
Hauptverfasser: Yu, Zepei, Feng, Yanhui, Feng, Daili, Zhang, Xinxin
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Zusammenfassung:Three dimensional (3D) grapheneCNT hybrid structures (GCNTs) are promising materials for applications including capacitors and gas storage and separation devices, however until now their thermal conductance mechanism has scarcely been studied. These hybrid nanomaterials are particularly suitable as next-generation thermal interface materials due to the excellent thermal properties of carbon nanotubes and single atomic layer graphene. In this paper, the out-of-plane thermal conductivities of GCNTs, graphene nanomesh (GNM), and graphene sheets are investigated using molecular dynamics (MD) simulations which apply the GreenKubo method. Distinct from GNMs and graphene sheets, the GCNTs exhibit a relatively high out-of-plane thermal conductivity, stemming from the CNTs ability to accelerate the energy flow. However, the GCNT out-of-plane thermal conductivity is still far lower than that of pristine graphene due to extreme phonon localizations, which are concentrated on the grapheneCNT junction regions as evidenced by the participation ratio, phonon vibrational density of states, and overlap energy. This study provides microscopic insight into the GCNT heat transfer mechanism and offers design guidelines for application of GCNTs in thermal management devices. We observed the atomistic structure of the junction to study mechanism governing the thermal transport across GCNT.
ISSN:1463-9076
1463-9084
DOI:10.1039/c9cp05228c