Mechanism of Corrugated Graphene Moiré Superstructures on Transition-Metal Surfaces,ACS Applied Materials & Interfaces

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Mechanism of Corrugated Graphene Moiré Superstructures on Transition-Metal Surfaces
ACS Applied Materials & Interfaces ( IF 8.3 ) Pub Date : 2021-11-16 , DOI: 10.1021/acsami.1c18512
Leining Zhang _{1,

2} , Feng Ding _{1,

2}

Affiliation

A graphene layer on a transition-metal (TM) surface can be either corrugated or flat, depending on the type of the substrate and its rotation angle with respect to the substrate. It was broadly observed that the degree of corrugation generally decreases with the increase of rotation angle or the decrease of Moiré pattern size. In contrast to a flat graphene on a TM surface, a corrugated graphene layer has an increased binding energy to the substrate and a concomitant elastic energy. Here, we developed a theoretical model about the competition between the binding energy increase and the elastic energy of corrugated graphene layers on TM surfaces in which all the parameters can be calculated by density functional theory (DFT) calculations. The agreement between the theoretical model and the experimental observations of graphene on various TM surfaces, for example, Ru(0001), Rh(111), Pt(111), and Ir(111), substantiated the applicability of this model for graphene on other TM surfaces. Moreover, the morphology of a graphene layer on an arbitrary TM surface can be theoretically predicted through simple DFT calculations based on the model. Our work thus provides a theoretical framework for the intelligent design of graphene/TM superstructures with the desired structure.

中文翻译：

过渡金属表面波纹状石墨烯莫尔超结构的机理

过渡金属 (TM) 表面上的石墨烯层可以是波纹状的或平坦的，这取决于基板的类型及其相对于基板的旋转角度。广泛观察到，波纹度通常随着旋转角度的增加或莫尔图案尺寸的减小而减小。与 TM 表面上的平坦石墨烯相比，波纹状石墨烯层与基底的结合能增加，并伴随有弹性能。在这里，我们开发了一个关于结合能增加与 TM 表面波纹石墨烯层弹性能之间竞争的理论模型，其中所有参数都可以通过密度泛函理论 (DFT) 计算来计算。理论模型与石墨烯在各种 TM 表面上的实验观察结果之间的一致性，例如 Ru(0001)、Rh(111)、Pt(111) 和 Ir(111)，证实了该模型对石墨烯的适用性其他 TM 表面。此外，可以通过基于模型的简单 DFT 计算在理论上预测任意 TM 表面上石墨烯层的形态。因此，我们的工作为具有所需结构的石墨烯/TM 超结构的智能设计提供了理论框架。

更新日期：2021-12-01

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