Thermal transport in a defective pillared graphene network: insights from equilibrium molecular dynamics simulation

Abstract

Graphene-based hybrid nanostructures have great potential to be ideal candidates for developing tailored thermal transport materials. In this study, we perform equilibrium molecular dynamics simulations employing the Green–Kubo method to investigate the influence of topological defects in three-dimensional pillared graphene networks. Similar to single-layer graphene and carbon nanotubes, the thermal conductivity (k) of pillared graphene systems exhibits a strong correlation with the system size (L), following a power-law relation k ∼ L^α, where α ranges from 0.12 to 0.15. Our results indicate that the vacancy defects significantly reduce thermal conductivity in pillared graphene systems compared to Stone–Wales defects. We observe that, beyond defect concentration, the location of the defects also plays a crucial role in determining thermal conductivity. We further analyze the phonon vibrational spectrum and the phonon participation ratio to obtain more insight into the thermal transport in the defective pillared graphene network. In most scenarios, longitudinal and flexural acoustic phonons experience significant localization within the 15–45 THz frequency range in the defective pillared graphene system.