Ouyang Wengen, Qin Huasong, Urbakh Michael, Hod Oded
Department of Physical Chemistry, School of Chemistry, The Raymond and Beverly Sackler Faculty of Exact Sciences and The Sackler Center for Computational Molecular and Materials Science, Tel Aviv University, Tel Aviv 6997801, Israel.
State Key Laboratory for Strength and Vibration of Mechanical Structures, School of Aerospace, Xi'an Jiaotong University, Xi'an 710049, China.
Nano Lett. 2020 Oct 14;20(10):7513-7518. doi: 10.1021/acs.nanolett.0c02983. Epub 2020 Sep 24.
Thermal conductivity of homogeneous twisted stacks of graphite is found to strongly depend on the misfit angle. The underlying mechanism relies on the angle dependence of phonon-phonon couplings across the twisted interface. Excellent agreement between the calculated thermal conductivity of narrow graphitic stacks and corresponding experimental results indicates the validity of the predictions. This is attributed to the accuracy of interlayer interaction descriptions obtained by the dedicated registry-dependent interlayer potential used. Similar results for h-BN stacks indicate overall higher conductivity and reduced misfit angle variation. This opens the way for the design of tunable heterogeneous junctions with controllable heat-transport properties ranging from substrate-isolation to efficient heat evacuation.
发现均匀扭曲的石墨堆叠的热导率强烈依赖于失配角。其潜在机制依赖于跨扭曲界面的声子 - 声子耦合的角度依赖性。窄石墨堆叠的计算热导率与相应实验结果之间的出色一致性表明了预测的有效性。这归因于所使用的依赖于特定注册表的层间势获得的层间相互作用描述的准确性。h - BN堆叠的类似结果表明整体具有更高的电导率和减小的失配角变化。这为设计具有可控热传输特性（从衬底隔离到高效热疏散）的可调谐异质结开辟了道路。
