硫化镉上石墨烯的Kekulé畸变
Kekulé distortions in graphene on cadmium sulfide
AI总结：
本研究发现将石墨烯置于硫化镉表面可生成Kekulé超晶格，DFT计算证实CdS起伏表面改变在位能和C-C键，产生两种表现出自旋轨道耦合的超晶格，并模拟了电子衍射和显微图像以指导实验实现。
摘要：
将二维材料沉积在三维晶体表面可以生成通过近邻自旋轨道效应调控电子性质的超晶格。在本研究中，我们发现将石墨烯置于Cd端接的(001)-(1×1)硫化镉（CdS）表面上可以获得Kekulé石墨烯超晶格。基于Kekulé超晶格的有效模型，并经密度泛函理论（DFT）计算证实，我们发现CdS的起伏表面改变了在位能（交错势）和C-C键，从而产生了两种可能的√3×√3六角超晶格，即已知的Kekulé-O石墨烯和具有二次带交叉点的Kekulé-Y。由于石墨烯与CdS表面的相互作用，两种Kekulé超晶格均表现出自旋轨道耦合。为了指导基于石墨烯/CdS异质结构的Kekulé超晶格的实验实现，我们模拟了电子衍射图样，以及高分辨透射电子显微镜（HRTEM）图像和高角环形暗场扫描透射电子显微镜（STEM-HAADF）图像。
英文摘要：
The deposition of a two-dimensional material on the surface of a three-dimensional crystal can generate superlattices with electronic properties modified through the proximity spin-orbit effect. In this study, we found that Kekulé graphene superlattices are obtained by placing graphene on Cd-terminated (001)-(1$\times$1) cadmium sulfide (CdS) surface. From an effective model of Kekulé superlattices, which is corroborated by Density Functional Theory (DFT) calculations, we identified that the puckered surfqace of CdS modifies the on-site energies (staggered potential) and C-C bonds, giving rise to two possible $\sqrt{3} \times \sqrt{3}$ hexagonal superlattices, which are known as Kekulé-O graphene and Kekulé-Y with a quadratic band crossing point. Both Kekulé superlattices present spin-orbit coupling due to the interaction of graphene with the CdS surface. To guide the experimental realization of Kekulé superlattices based on graphene/CdS heterostructures, we simulate electron diffraction patterns, as well as images from High-Resolution Transmission Electron Microscopy (HRTEM), and Scanning Transmission Electron Microscopy in the mode of High Angle Annular Dark Field (STEM-HAADF).
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