An advanced modeling approach is presented to shed light on the thermal transport properties of van der Waals materials (vdWMs) composed of single-layer transition metal dichalcogenides (TMDs) stacked on top of each other with a total or partial overlap only in the middle region. It relies on the calculation of dynamical matrices from first-principle and on their usage in a phonon quantum transport simulator. We observe that vibrations are transferred microscopically from one layer to the other along the overlap region which acts as a filter selecting out the states that can pass through it. Our work emphasizes the possibility of engineering heat flows at the nanoscale by carefully selecting the TMD monolayers that compose vdWMs.

中文翻译：

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通过范德华材料进行热传递的从头算模型

提出了一种先进的建模方法，以阐明范德华材料（vdWM）的热输运特性，该材料由单层过渡金属二硫化碳（TMD）彼此堆叠而仅在中间区域完全或部分重叠。它依赖于基于第一性原理的动力学矩阵的计算以及它们在声子量子传输模拟器中的使用。我们观察到，振动沿着重叠区域从微观上转移到了另一层，该重叠区域充当了选择可以通过它的状态的过滤器。我们的工作通过仔细选择组成vdWM的TMD单层，强调了在纳米级工程热流的可能性。