Thermal management performance of bent graphene nanoribbons

Abstract

The models of graphene nanoribbons (GNRs) with angles 0°, 30°, 60°, 90° and 120° were constructed to investigate the thermal conduction by using the reverse non-equilibrium molecular dynamics method. A substantially negative correlation between the thermal conductivity and the bent angle shows a nonlinear decline from 0° to 90°. It also shows that there is a little increase from 90° to 120° due to the edge effect. To weaken the edge effect, the nitrogen doping method is adopted to recompose the bent GNRs. The results show that it is effective for the thermal management, and a strict monotonous relationship between the thermal conductivity and bent angle can be obtained. In the meantime, an interesting phenomenon is observed that the GNRs with edge modification by N-doping can get a much better thermal conduction than original GNRs without edge modification. We can understand the physical mechanism by phonon analysis for these GNRs. The investigation implies that we can change the thermal conductivity of GNRs by design by N-doping.