The effect of high concentrations and orientations of Stone–Wales defects on the thermal conductivity of graphene nanoribbons

Abstract

The influence of the orientations and concentrations of the Stone–Wales (SW) defects on the thermal conductivity of zigzag and armchair graphene nanoribbons (GNRs) is explored using the reverse non-equilibrium molecular dynamics method. The results show that the thermal conductivity of GNRs with two different chirality cases reaches the minimum in the range of 0.1–0.7% defect concentration. Beyond a critical value of the SW defect concentration, the thermal conductivity increases with the increase in SW concentration for both zigzag and armchair GNRs. It is shown that at high concentrations of the SW defects, the thermal conductivity of zigzag GNRs with Type II defects is larger than the GNRs with Type I defects. Finally, the dependence of the SW defect concentration and orientation on the power spectra overlaps have also been explored.

Keywords:

• Graphene nanoribbon
• Stone–Wales
• thermal conductivity
• molecular dynamics simulation