Phonon resonance modulation in weak van der Waals heterostructures: Controlling thermal transport in graphene–silicon nanoparticle systems

Abstract

The drive for efficient thermal management has intensified with the miniaturization of electronic devices. This study explores the modulation of phonon transport within graphene by introducing silicon nanoparticles influenced by van der Waals forces. Our approach involves the application of non-equilibrium molecular dynamics to assess thermal conductivity while varying the interaction strength, leading to a noteworthy reduction in thermal conductivity. Furthermore, we observe a distinct attenuation in length-dependent behavior within the graphene–nanoparticles system. Our exploration combines wave packet simulations with phonon transmission calculations, aligning with a comprehensive analysis of the phonon transport regime to unveil the underlying physical mechanisms at play. Lastly, we conduct transient molecular dynamics simulations to investigate interfacial thermal conductance between the nanoparticles and the graphene, revealing an enhanced thermal boundary conductance. This research not only contributes to our understanding of phonon transport but also opens a new degree of freedom for utilizing van der Waals nanoparticle-induced resonance, offering promising avenues for the modulation of thermal properties in advanced materials and enhancing their performance in various technological applications.