水驱动石墨烯褶皱生命周期在柔性电子应用中的全面理解：计算研究
Comprehensive understanding of water-driven graphene wrinkle life-cycle towards applications in flexible electronics: A computational study
摘要：
石墨烯纳米带（GNR）和其他二维（2D）材料中褶皱的存在显着改变了它们的机械，电子，光学特性，这可能是有益的或有害的。在实验上，已经观察到在GNR的常用生长过程中，源自环境湿度的水分子可以在GNR和衬底之间扩散。水的扩散导致GNR中的褶皱形成，从而影响其性能。此外，扩散的水最终会变干，不仅改变了褶皱石墨烯纳米带（WGNR）的几何形状，而且改变了它的特征。对这些现象的计算分析可以提供对这些现象的原子级理解。因此，在这项工作中，分子动力学（MD）模拟水的扩散和蒸发之间的GNR和它的基板，以及它们对皱纹的形成和动力学的影响。此外，基于密度泛函理论（DFT）的分析用于表征由褶皱几何形状的改变引起的WGNR的电子结构的差异。我们的研究表明，最初分布的皱纹倾向于合并，形成一个局部的皱纹，其配置取决于初始皱纹的几何形状和扩散的水量。褶皱结构在干燥时发生变化，而在完全干燥之前保持静止。局部褶皱的运动是弯曲、屈曲和滑动三种基本模式的组合。应力分析表明，最大应力位于褶皱底部，其大小始终低于塑性极限。DFT的结果提供了洞察的潜力，使用的皱纹，以控制电子流的方向，在柔性电子产品的应用。
英文摘要：
The presence of wrinkles in Graphene Nanoribbons (GNR) and other two-dimensional (2D) materials significantly alter their mechanical, electronic, optical properties, which can be either beneficial or detrimental. Experimentally, it has been observed that during the commonly used growth process of GNR, water molecules, sourced from ambient humidity, can be diffused in between GNR and the substrate. The water diffusion causes wrinkle formation in GNR, which influences its properties. Furthermore, the diffused water eventually dries, creating the alteration not only in the geometry of Wrinkled Graphene Nanoribbons (WGNR) but also its features. Computational analysis of these phenomena can provide an atomistic-level understanding of the phenomena. Therefore, in this work, Molecular Dynamics (MD) simulations are performed to model the water diffusion and evaporation in between GNR and its substrate, and their effect on wrinkle formation and dynamics. Additionally, Density Functional Theory (DFT)-based analysis is used to characterize the difference in the electronic structure of WGNR caused by the change in wrinkle geometry. Our study reveals that the initially distributed wrinkles tend to coalesce to form a localized wrinkle whose configuration depends on the initial wrinkle geometry and the amount of diffused water. The wrinkle configuration changes upon drying, while it remains static until the complete drying. The movement of the localized wrinkle is the combination of three fundamental modes - bending, buckling, and sliding. The stress analysis reveals that the maximum stress is at the base of the wrinkle, and its magnitude is always below the plasticity limit. The DFT results provide insight into the potential of using the wrinkles to control the direction of electron flow for the applications in flexible electronics.
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