Unveiling Atomic-Scale Moiré Features and Atomic Reconstructions in High-Angle Commensurately Twisted Transition Metal Dichalcogenide Homobilayers

• DOI: 10.1021/acs.nanolett.1c00563
• Publication Date: 2021-03-22T12:39:25Z
• Authors: Xiaoxu Zhao; Jingsi Qiao; Si Min Chan; Jing Li; Jiadong Dan; Shoucong Ning; Wu Zhou; Su Ying Quek; Stephen John Penn...; Kian Ping Loh
• Keywords: Atomic units

Twisting the angle between van der Waals stacked 2D layers has recently sparked great interest as a new strategy to tune physical properties of materials. The twist and associated strain profiles govern electrical optical twisted materials, but their detailed atomic structures remain elusive. Herein, using combined atomic-resolution electron microscopy density functional theory (DFT) calculations, we identified five unique types moiré features in commensurately 7a×7a transition metal dichalcogenide (TMD) bilayers. These stacking variants are distinguishable only when wavelength is short. Periodic lattice observed various TMD Assisted by Zernike polynomial hierarchical active-learning framework, hexagon-shaped soliton network been atomically unveiled nearly commensurate Unlike stacking-polytype-dependent untwisted structures, have same electronic that suggest bilayer systems invariant against interlayer gliding.