Thermal transport in van der Waals graphene/boron-nitride structure: a molecular dynamics study

TL;DR

This study uses molecular dynamics simulations to analyze heat transfer in graphene/h-BN heterostructures, revealing size-dependent thermal conductivity improvements and insights for thermal management in 2D nanoelectronic devices.

Contribution

It provides new insights into heat transport mechanisms in graphene/h-BN heterostructures using non-equilibrium molecular dynamics simulations.

Findings

Thermal conductivity increases with system length.

Heat transport is enhanced in heterostructures compared to monolayers.

Size effects show convergence of heat fluxes beyond 100 nm.

Abstract

Among the van der Waals heterostructures, graphene/h-BN heterostructure is an appropriate candidate for 2D nanoelectronic devices. In this paper, using non-equilibrium molecular dynamics simulation approach, heat transport in bilayer graphene/h-BN and graphene/h-BN van der Waals heterostructure (i.e. h-BN flakes periodically inserted on the top and bottom of a graphene layer) are explored. The results show that by increasing the length of the system, the thermal conductivity of bilayer graphene/h-BN increases. Furthermore, it was revealed that heat transport in graphene/h-BN heterostructure enhances compared to that in monolayer graphene or monolayer h-BN. The size effect analysis shows that the heat fluxes passing through each layer in bilayer graphene/h-BN converges when the size of the system is larger than 100 nm. The results can improve the understanding heat transfer phenomena in the van der Waals heterostructures and improve designing of heterostructures for better thermal management and heat dissipation.