论文标题
通过范德华材料的热传输的从头开始建模
Ab Initio Modeling of Thermal Transport through van der Waals Materials
论文作者
论文摘要
提出了一种先进的建模方法，以阐明范德华材料（VDWMS）的热传输性能，该特性由单层过渡金属二进制基因生元（TMDS）组成，这些金属二核苷（TMDS）仅在中部区域彼此堆叠在一起，完全或部分重叠。它依赖于第一原则的动态矩阵及其在声子量子传输模拟器中的使用。我们观察到，振动是通过显微镜从一层转移到另一层的重叠区域的，该重叠区充当一个滤波器，选择可以通过它的状态。我们的工作强调了通过仔细选择组成VDWM的TMD单层来在纳米级进行热流动的可能性。
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.
