Cao Wei, Hod Oded, Urbakh Michael
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.
J Phys Chem Lett. 2022 Apr 21;13(15):3353-3359. doi: 10.1021/acs.jpclett.1c04202. Epub 2022 Apr 8.
Inspired by the fascinating electronic properties of twisted transition metal dichalcogenides, we extend the registry index approach to quantify the interlayer commensurability of homogeneous and heterogeneous interfaces of MoS, WS, MoSe, and WSe. The developed geometric measure provides quantitative information about their sliding energy landscape with vast mechanical and tribological implications. Furthermore, the registry index is highly suitable for characterizing surface reconstruction in twisted transition metal dichalcogenide interfaces that dictates their intricate electronic and ferroelectric properties. The simple and intuitive nature of the registry index marks it as a powerful computational tool for studying the fascinating physical phenomena demonstrated by these materials.
受扭曲过渡金属二硫属化物迷人的电子特性启发，我们扩展了配准指数方法，以量化MoS、WS、MoSe和WSe的同质和异质界面的层间可公度性。所开发的几何测量方法提供了关于它们滑动能量态势的定量信息，具有广泛的力学和摩擦学意义。此外，配准指数非常适合表征扭曲过渡金属二硫属化物界面中的表面重构，这种重构决定了它们复杂的电子和铁电特性。配准指数简单直观的性质使其成为研究这些材料所展现的迷人物理现象的强大计算工具。
