Abstract The effective thermal properties, such as thermal conductivity, are of the most importance to explore the viability of using graphene-hBN van der Waals heterostuctures in nanoelectronic systems. Here, the thermal transport in hBN-graphene heterostructures has been investigated utilizing nonequilibrium molecular dynamics simulations. We observed that following the addition of hBN layer to the graphene, the thermal conductivity showed a rise up to ~ 25%. Moreover, to gain further insight into the role of shape and geometry of the hBN layer on the thermal conductivity of the heterostructure, five different arrangement patterns have also been taken into account. It was revealed that the ratio of hBN to graphene layer plays a more impressive role compared to the geometrical characteristics of the hBN layer.

中文翻译：

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基于 MD 的双层石墨烯-hBN 异质结构设计：深入了解增强的热传输

摘要 有效的热性能，例如热导率，对于探索在纳米电子系统中使用石墨烯-hBN 范德华异质结构的可行性至关重要。在这里，已经利用非平衡分子动力学模拟研究了 hBN-石墨烯异质结构中的热传输。我们观察到，在向石墨烯中添加 hBN 层后，热导率显示出高达 25% 的上升。此外，为了进一步了解 hBN 层的形状和几何形状对异质结构热导率的作用，还考虑了五种不同的排列模式。结果表明，与 hBN 层的几何特征相比，hBN 与石墨烯层的比率起着更令人印象深刻的作用。