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Atomscopic of ripple origins for two-dimensional monolayer transition metal dichalcogenides

Nano Research 2024年第3期17卷 2136-2144页

作者： Haitao Yu Mingzi Sun Xiao Wu Cheuk Hei Chan Bolong Huang Zhong Lin Wang CAS Center for Excellence in Nanoscience Beijing Institute of Nanoenergy and NanosystemsChinese Academy of SciencesBeijing 100083China School of Nanoscience and Technology University of Chinese Academy of SciencesBeijing 100049China Department of Applied Biology and Chemical Technology The Hong Kong Polytechnic UniversityKowloon 999077Hong KongChina Research Centre for Carbon-Strategic Catalysis The Hong Kong Polytechnic UniversityKowloon 999077Hong KongChina School of Materials Science and Engineering Georgia Institute of TechnologyAtlantaGeorgia 30332USA

During the development of ultrathin two-dimensional(2D)materials,the appearance of ripples has been widely ***,the formation mechanisms and their influences are still rarely investigated,especially their contributions to the electronic structures and optical *** compensate for the knowledge gap,we have carried out comprehensive theoretical studies on the monolayer WSe_(2) with a series of ripple structures from 0 to 12Åin different lattice *** sensitivity of the formation energy,band structures,electronic structures,and optical properties to the ripple structures have been performed systematically for the first *** formation of ripples in Armchair and zigzag simultaneously are more energetically favorable,leading to more flexible optimizations of the optoelectronic *** improved charge-locking effect and extension of absorption ranges indicate the significant role of ripple *** spontaneous formation of ripples is associated with orbital rearrangements and structural *** leads to the unique charge carrier correlate inversion between W-5d and Se-4p orbitals,resulting in the pinning of the Fermi *** work has supplied significant references to understand ultrathin 2D structures and benefit their future developments and applications in high-performance optoelectronic devices.

关键词： two-dimensional(2D)materials ripples strain effect charge carrier correlation inversion optoelectronic properties

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