Probing the ideal limit of interfacial thermal conductance in two-dimensional van der Waals heterostructures
Ting Liang, Ke Xu, Penghua Ying, Wenwu Jiang, Meng Han, Xinyu Wu, Wengen Ouyang, Yimin Yao, Xiaoliang Zeng, Zhenqiang Ye, Zheyong Fan, Jianbin Xu
Abstract
Abstract 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 moiré 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.