Abstract Interfacial thermal conductance G and effective thermal conductivity k of both freestanding and silica supported in-plane graphene/hexagonal boron nitride (Gr/h-BN) heterostructures are investigated via molecular dynamics simulations. The predicted G values (∼1010 Wm−2K−1) are 3–4 orders larger than that of the van der Waals interfaces. Thermal rectification is found in such Gr/h-BN heterostructures for both freestanding and supported ones due to the mismatch of phonon spectra interrelated with temperature. Compared to the freestanding Gr/h-BN, an enhancement in the interfacial thermal transport is observed in supported ones and G becomes larger with increased substrate coupling. The calculated k is about 116–130 Wm−1K−1 for both freestanding and supported Gr/h-BN heterostructures in the temperature range from 200 to 600 K. A weaker temperature dependence is found in the k values compared with that of G, which is resulted from the inconsistent variation of thermal transport in single materials and across the interface with temperature. Our study offers perspectives of modulating thermal properties of two-dimensional heterostructures through surface interactions with the substrate, which can contribute to promoting its potential applications.

中文翻译：

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衬底对面内石墨烯/六方氮化硼异质结构热性能的影响

摘要 通过分子动力学模拟研究了独立式和二氧化硅支撑的面内石墨烯/六方氮化硼 (Gr/h-BN) 异质结构的界面热导率 G 和有效热导率 k。预测的 G 值（~1010 Wm-2K-1）比范德华界面的 G 值大 3-4 个数量级。由于与温度相关的声子光谱不匹配，在这种 Gr/h-BN 异质结构中发现了热整流，无论是独立的还是支撑的。与独立的 Gr/h-BN 相比，在支持的界面热传输中观察到增强，并且 G 随着衬底耦合的增加而变大。在 200 到 600 K 的温度范围内，对于独立式和支撑式 Gr/h-BN 异质结构，计算出的 k 约为 116–130 Wm-1K-1。与 G 相比，在 k 值中发现了较弱的温度依赖性，这是由于单一材料中和跨界面的热传递随温度的不一致变化造成的。我们的研究提供了通过与衬底的表面相互作用来调节二维异质结构的热性能的观点，这有助于促进其潜在应用。