Probing the ideal limit of interfacial thermal conductance in two- dimensional van der Waals heterostructures

T Liang and K Xu and PH Ying and WW Jiang and M Han and X Wu and WE Ouyang and YM Yao and XL Zeng and ZQ Ye and ZY Fan and JB Xu, NPJ COMPUTATIONAL MATERIALS, 12, 11 (2025).

DOI: 10.1038/s41524-025-01885-y

Probing the ideal limit of interfacial thermal conductance (ITC) in two- dimensional (2D) heterointerfaces is of paramount importance for assessing heat dissipation in 2D-based nanoelectronics. Using graphene/hexagonal boron nitride (Gr/h-BN), a structurally isomorphous heterostructure with minimal mass contrast, as a prototype, we develop an accurate yet highly efficient machine-learned potential (MLP) model, which drives nonequilibrium molecular dynamics (NEMD) simulations on a realistically large system with over 300,000 atoms, enabling us to report the ideal limit range of ITC for 2D heterostructures at room temperature. We further unveil an intriguing stacking-sequence-dependent ITC hierarchy in the Gr/h-BN heterostructure, which can be connected to moir & eacute; patterns and is likely universal in van der Waals layered materials. The underlying atomic-level mechanisms can be succinctly summarized as energy-favorable stacking sequences facilitating out-of- plane phonon energy transmission. This work demonstrates that MLP-driven MD simulations can serve as a new paradigm for probing and understanding thermal transport mechanisms in 2D heterostructures and other layered materials.

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