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Unveiling Atomic-Scale Moiré Features and Atomic Reconstructions in High-Angle Commensurately Twisted Transition Metal Dichalcogenide Homobilayers
Nano Letters ( IF 9.6 ) Pub Date : 2021-03-22 , DOI: 10.1021/acs.nanolett.1c00563 Xiaoxu Zhao 1, 2 , Jingsi Qiao 3 , Si Min Chan 3 , Jing Li 2 , Jiadong Dan 1 , Shoucong Ning 1 , Wu Zhou 4 , Su Ying Quek 3 , Stephen John Pennycook 4 , Kian Ping Loh 2
Nano Letters ( IF 9.6 ) Pub Date : 2021-03-22 , DOI: 10.1021/acs.nanolett.1c00563 Xiaoxu Zhao 1, 2 , Jingsi Qiao 3 , Si Min Chan 3 , Jing Li 2 , Jiadong Dan 1 , Shoucong Ning 1 , Wu Zhou 4 , Su Ying Quek 3 , Stephen John Pennycook 4 , Kian Ping Loh 2
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Twisting the angle between van der Waals stacked 2D layers has recently sparked great interest as a new strategy to tune the physical properties of the materials. The twist angle and associated strain profiles govern the electrical and optical properties of the twisted 2D materials, but their detailed atomic structures remain elusive. Herein, using combined atomic-resolution electron microscopy and density functional theory (DFT) calculations, we identified five unique types of moiré features in commensurately twisted 
transition metal dichalcogenide (TMD) bilayers. These stacking variants are distinguishable only when the moiré wavelength is short. Periodic lattice strain is observed in various commensurately twisted TMD bilayers. Assisted by Zernike polynomial as a hierarchical active-learning framework, a hexagon-shaped strain soliton network has been atomically unveiled in nearly commensurate twisted TMD bilayers. Unlike stacking-polytype-dependent properties in untwisted structures, the stacking variants have the same electronic structures that suggest twisted bilayer systems are invariant against interlayer gliding.
中文翻译：
高角度相应扭曲的过渡金属二硫属元素化物同系物中的原子尺度云纹特征和原子重构。
最近，扭曲范德华堆叠2D层之间的角度引起了人们极大的兴趣，作为调整材料物理特性的新策略。扭曲角和相关的应变曲线控制着扭曲的2D材料的电学和光学特性，但是它们详细的原子结构仍然难以捉摸。在本文中，使用原子分辨率电子显微镜和密度泛函理论（DFT）的组合计算，我们确定了相应扭曲的五种独特的莫尔条纹特征过渡金属二卤化物（TMD）双层。这些叠层变型只有在莫尔波长短时才能区分。在各种相称扭曲的TMD双层膜中观察到周期性的晶格应变。在Zernike多项式的帮助下，作为分层的主动学习框架，六角形应变孤子网络已在几乎相应的扭曲TMD双层中原子公开。与非扭曲结构中依赖于堆叠多型的特性不同，堆叠变体具有相同的电子结构，这表明扭曲的双层系统对于层间滑行是不变的。
更新日期：2021-04-14
transition metal dichalcogenide (TMD) bilayers. These stacking variants are distinguishable only when the moiré wavelength is short. Periodic lattice strain is observed in various commensurately twisted TMD bilayers. Assisted by Zernike polynomial as a hierarchical active-learning framework, a hexagon-shaped strain soliton network has been atomically unveiled in nearly commensurate twisted TMD bilayers. Unlike stacking-polytype-dependent properties in untwisted structures, the stacking variants have the same electronic structures that suggest twisted bilayer systems are invariant against interlayer gliding.
中文翻译：
高角度相应扭曲的过渡金属二硫属元素化物同系物中的原子尺度云纹特征和原子重构。
最近，扭曲范德华堆叠2D层之间的角度引起了人们极大的兴趣，作为调整材料物理特性的新策略。扭曲角和相关的应变曲线控制着扭曲的2D材料的电学和光学特性，但是它们详细的原子结构仍然难以捉摸。在本文中，使用原子分辨率电子显微镜和密度泛函理论（DFT）的组合计算，我们确定了相应扭曲的五种独特的莫尔条纹特征
过渡金属二卤化物（TMD）双层。这些叠层变型只有在莫尔波长短时才能区分。在各种相称扭曲的TMD双层膜中观察到周期性的晶格应变。在Zernike多项式的帮助下，作为分层的主动学习框架，六角形应变孤子网络已在几乎相应的扭曲TMD双层中原子公开。与非扭曲结构中依赖于堆叠多型的特性不同，堆叠变体具有相同的电子结构，这表明扭曲的双层系统对于层间滑行是不变的。
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