One Stone Two Birds: Anomalously Enhancing the Cross-Plane and In-Plane Heat Transfer in 2D/3D Heterostructures by Defects Engineering

Abstract

This study addresses a crucial challenge in two-dimensional (2D) material-based electronic devices-inefficient heat dissipation across the van der Waals (vdW) interface connecting the 2D material to its three-dimensional (3D) substrate. The objective is to enhance the interfacial thermal conductance (ITC) of 2D/3D heterostructures without compromising the intrinsic thermal conductivities (κ) of 2D materials. Using 2D-MoS₂/3D-GaN as an example, a novel strategy to enhance both the ITC across 2D/3D interface and κ of 2D material is proposed by introducing a controlled concentration (ρ) of vacancy defects to substrate's bottom surface. Molecular dynamics simulations demonstrate a notable 2.1-fold higher ITC of MoS₂/GaN at ρ = 4% compared to the no-defective counterpart, along with an impressive 56% enhancement in κ of MoS₂ compared to the conventional upper surface modification approaches. Phonon dynamics analysis attributes the ITC enhancement to increased phonon coupling between MoS₂ and GaN, resulting from polarization conversion and hybridization of phonons at the defective surface. Spectral energy density analysis affirms that the improved κ of MoS₂ directly results from the proposed strategy, effectively reducing phonon scattering at the interface. This work provides an effective approach for enhancing heat transfer in 2D/3D vdW heterostructures, promisingly advancing electronics' heat dissipation.

Keywords: heterostructure; interfacial thermal conductance; phonon transfer; thermal conductivity; thermal management.