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

doi:10.1088/1674-1056/ad1501

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.

Keywords: thermal conductivity molecular dynamics phonon resonance van der Waals interaction graphene—silicon nanoparticle heterostructure

Received: 19 November 2023
Revised: 03 December 2023
Accepted manuscript online: 13 December 2023

PACS:	74.25.fc	(Electric and thermal conductivity)
	43.20.Ks	(Standing waves, resonance, normal modes)
	65.80.Ck	(Thermal properties of graphene)

Fund: This research was funded in parts by the National Natural Science Foundation of China (Grant No. 12105242) and Yunnan Fundamental Research Project (Grant Nos. 202201AT070161 and 202301AW070006). Y. Li, Y. Liu and S. Hu acknowledge support from the Graduate Scientific Research and Innovation Fund of Yunnan University (Grant No. KC-22221060).

Corresponding Authors: Shiqian Hu
E-mail: shiqian@ynu.edu.cn

Cite this article:

Yi Li(李毅), Yinong Liu(刘一浓), and Shiqian Hu(胡世谦) Phonon resonance modulation in weak van der Waals heterostructures: Controlling thermal transport in graphene—silicon nanoparticle systems 2024 Chin. Phys. B 33 047401

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