Graphene multilayers nanoribbons with chirality from molecular dynamics

FZ Zanane and K Sadki and LB Drissi and EH Saidi and M Bousmina, MATERIALS SCIENCE AND ENGINEERING B-ADVANCED FUNCTIONAL SOLID-STATE MATERIALS, 286, 115982 (2022).

DOI: 10.1016/j.mseb.2022.115982

In this study, we performed reverse nonequilibrium molecular dynamics simulations (RNEMD) to deeply explore the structural and thermal properties of nanometer sized N-layered graphene nanoribbons (GNRs) with N = 2, 3, 4 and 5. The effect of stacking-types, edge chirality, system's width, number of layers, temperature, Stone-Wales defects and dislocations are all investigated. The correlation between the interlayer distances and the cohesive energies of N-layer GNRs shows the smallest cohesive energy values for the systems exhibiting the largest interlayer distance. The stacking-type of the layers, namely the AA- and the AB-stacking, influences the thermal conductivity (kappa) in a pair- impair dependence of the number of layers which is in good accordance with the change in interlayer distance. Moreover, the kappa of AA- stacked GNRs, which are more symmetrical in their lattice structure, is higher than AB-GNRs where the phonon coupling becomes weaker due to the significant phonon mismatch between layers. This anisotropic behavior of kappa also depends on the armchair and zigzag edge shape of the multilayer GNRs. System size results reveal that thermal conductivities follow an increasing trend with length and a decreasing behavior with width as well as temperature. Overall, this work would offer a deep understanding of the stability as well as thermal conductivity of multilayer graphene nanoribbons and widen the scope of their potential applications in future GNRs-based nanoelectronic and thermoelectric devices.

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