Effect of planar torsional deformation on the thermal conductivity of 2D nanomaterials: A molecular dynamics study

S Arabha and A Rajabpour, MATERIALS TODAY COMMUNICATIONS, 22, 100706 (2020).

DOI: 10.1016/j.mtcomm.2019.100706

The thermal conductivity of nanoscale materials is largely dependent on the applied strain and deformations. In this paper, the effect of torsional deformation and consequent wrinkles on the thermal conductivity of graphene, hexagonal boron nitride (h-BN) and molybdenum disulfide (MoS2) nanostructures have been investigated by performing non-equilibrium molecular dynamics simulation. The nanostructure geometry is considered as a ring with different inner and outer radii so that the torsional deformation is applied on the inner boundary. It is found that the wrinkles caused by applying the torsion, result in reducing the thermal conductivity of nanostructures. Although the effect of created distortions is tangible, these wrinkles have the most influence on the thermal conductivity of MoS2 and the least on the thermal conductivity of h-BN. The effect of inner radius size is also studied and found that the reduction of the thermal conductivity is enhanced by increasing the inner radius size. The results of this study can be beneficial to thermal applications of 2D nanostructures under mechanical stress or strain and also for estimating the values of applied torsion and wrinkle amplitude by measuring the thermal conductivity variations.

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