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Unusual Strain Response of Thermal Transport in Dimerized Three-Dimensional Graphene

Abstract

The newly synthesized 3D graphene with large porosity and hollow structure holds great potential in vast applications. However, it is still controversial about the stable structure of the observed 3D graphene and the relevant physical and chemical properties are still lacking. From first-principles lattice dynamics and ab initio molecular dynamics simulation, we found that the previously proposed model for experimentally synthesized 3D graphene is not stable due to the dangling bonds along the connection junctions. We show that the reconstruction of the equidistant carbon atoms along the junctions, i.e. dimerization, can make the structure more energetic favorable and thermodynamically stable. More intriguingly, an anomalous non-monotonic response of strain-engineered lattice thermal conductivity is observed for the new 3D graphene structure with highest thermal conductivity achieved at 3% strain. Upon analyzing individual phonon modes, it is found that the anomalous change is dominated by the overwhelming increase of phonon relaxation time and the governing physics is unraveled by the root mean-square displacement, Gr√ľneisen parameter and local potential well in forming the dimerization of the C-C linkage. The fundamental mechanism would be much beneficial for the relevant applications of 3D graphene, such as thermal management of high power density energy storage.

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Publication details

The article was received on 18 Nov 2017, accepted on 07 Feb 2018 and first published on 08 Feb 2018


Article type: Paper
DOI: 10.1039/C7NR08626A
Citation: Nanoscale, 2018, Accepted Manuscript
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    Unusual Strain Response of Thermal Transport in Dimerized Three-Dimensional Graphene

    Y. Han, J. Yang and M. Hu, Nanoscale, 2018, Accepted Manuscript , DOI: 10.1039/C7NR08626A

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