Question

Thermal conductivity of graphene ribbons from equilibrium molecular dynamics: effect of ribbon width, edge roughness, and hydrogen termination

Answer 1

We use equilibrium molecular dynamic simulations to compute thermal conductivity of graphene nanoribbons with smooth and rough edges. We also study effects of hydrogen termination. We find that conductivity is the highest for smooth edges and is essentially the same for zigzag and armchair edges. In the case of rough edges, the thermal conductivity is a strong function of the ribbon width indicating the important effect of phonon scattering from the edge. Hydrogen termination also reduces conductivity by a significant amount.