Thermal properties of bended graphene nanoribbons from nonequilibrium molecular dynamics

TL;DR

This study investigates how bending affects the thermal conductivity of graphene nanoribbons using molecular dynamics simulations, revealing non-linear behavior influenced by chirality and Kapitza conductance, with implications for circuit design.

Contribution

It introduces a detailed analysis of thermal properties of bent GNRs, including the effect of bending angles and modifications at corners, providing equations for thermal conductivity estimation.

Findings

Thermal conductivity varies non-monotonously with bending angle.

Kapitza conductance depends on bending angles and corner modifications.

Equations enable thermal property prediction for GNR-based circuits.

Abstract

We have studied the thermal properties of bended graphene nanoribbons (GNRs) using nonequilibrium molecular dynamics simulations. The thermal conductivity of bended GNRs shows a non-monotonous relationship with the bending angle, due to the influence of chirality and Kapitza conductance. When a constant heat flux is allowed to flow, sharp temperature jump is observed at the inside corner. On the basis of the magnitude of these jumps, we have computed the Kapitza conductance as a function of bending angles. Besides, modification of the inside corner is applied to change the ability of heat transfer at the bending place. Equations to obtain the thermal conductivity of the whole structure from the thermal conductivity of each part have been derived to guide us for GNR-interconnected circuits design.