探测二维范德瓦耳斯异质结构界面热导的理想极限
Probing the ideal limit of interfacial thermal conductance in two-dimensional van der Waals heterostructures
AI总结：
本研究利用机器学习势模型，通过分子动力学模拟揭示二维异质结构界面热导的理想极限及堆叠序列依赖的热传输机制。
摘要：
探测二维（2D）异界面处界面热导（ITC）的理想极限对于评估基于2D的纳米电子器件中的热散失至关重要。利用结构同形但质量对比最小的石墨烯/六方氮化硼（Gr/$h$-BN）异质结构作为原型，我们开发了一个准确且高效的机器学习势（MLP）模型，该模型驱动非平衡分子动力学（NEMD）模拟在一个现实规模的系统上进行，该系统包含超过300,000个原子，使我们能够报告2D异质结构在室温下的ITC理想极限范围。我们进一步揭示了Gr/$h$-BN异质结构中依赖于堆叠序列的ITC层次结构，该结构可以与莫尔图案相关联，并且很可能在范德瓦耳斯层状材料中是普遍的。底层的原子级机制可以简洁地总结为能量有利的堆叠序列促进垂直方向的声子能量传输。这项工作表明，MLP驱动的MD模拟可以作为探测和理解二维异质结构及其他层状材料中热传输机制的新范式。
英文摘要：
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.
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