Quantifying the diverse wave effects in thermal transport of nanoporous graphene

Controlling thermal transport in nanoporous graphene through wave-like characteristics of phonons beyond the conventional particle regime has attracted widespread interest. Although the existence of wave-like coherent transport in nanoporous graphene has been proposed, the comprehensive impact on phonon transport remains unclear. In this work, we use a rigorous comparison between non-equilibrium molecular dynamics (NEMD) simulation which captures wave effects and mode-resolved phonon Boltzmann transport equation (BTE) which is a particle approach, to quantify the wave effect contribution in the periodic and aperiodic nanopomus graphene. We find that in periodic nanoporous graphene, the wave effect enhances the thermal conductivity compared to solely particle transport. While in aperiodic nanoporous graphene, we observe the coexistence of diverse wave effects that enhance or reduce thermal transport. The competition of these diverse wave effects can lead to an overall enhancement, decrease, or no impact on the thermal conductivity as compared to the particle transport. Our work reveals insights into wave transport in periodic and aperiodic nanoporous structures and provides important guidance for further tuning the thermal conductivity of nanostructures.

Automated summary

Controlling the thermal conductivity of nanoporous graphene through the wave-like characteristics of phonons has been of great interest. This study compares the wave effect with particle transport in both periodic and aperiodic nanoporous graphene using non-equilibrium molecular dynamics simulation and mode-resolved phonon Boltzmann transport equation. The results show that in periodic nanoporous graphene, the wave effect enhances thermal conductivity, while in aperiodic nanoporous graphene, the coexistence of diverse wave effects can either enhance or reduce thermal transport, depending on the competition between these effects.