Graphene multilayers nanoribbons with chirality from molecular dynamics

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 (κ) in a pair-impair dependence of the number of layers which is in good accordance with the change in interlayer distance. Moreover, the κ 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 κ 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.