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

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Abstract

During the development of ultrathin two-dimensional (2D) materials, the appearance of ripples has been widely observed. However, the formation mechanisms and their influences are still rarely investigated, especially their contributions to the electronic structures and optical properties. To compensate for the knowledge gap, we have carried out comprehensive theoretical studies on the monolayer WSe2 with a series of ripple structures from 0 to 12 Å in different lattice sizes. The sensitivity of the formation energy, band structures, electronic structures, and optical properties to the ripple structures have been performed systematically for the first time. The formation of ripples in Armchair and Zigzag simultaneously are more energetically favorable, leading to more flexible optimizations of the optoelectronic properties. The improved charge-locking effect and extension of absorption ranges indicate the significant role of ripple structures. The spontaneous formation of ripples is associated with orbital rearrangements and structural distortions. This leads to the unique charge carrier correlate inversion between W-5d and Se-4p orbitals, resulting in the pinning of the Fermi level. This work has supplied significant references to understand ultrathin 2D structures and benefit their future developments and applications in high-performance optoelectronic devices.

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Acknowledgements

The authors gratefully acknowledge the support from the National Key R&D Program of China (No. 2021YFA1501101), the National Natural Science Foundation of China/Research Grant Council of Hong Kong Joint Research Scheme (No. N_PolyU502/21), the funding for Projects of Strategic Importance of The Hong Kong Polytechnic University (Project Code: 1-ZE2V), the Shenzhen Fundamental Research Scheme-General Program (No. JCYJ20220531090807017), the Natural Science Foundation of Guangdong Province (No. 2023A1515012219), and the Departmental General Research Fund (Project Code: ZVUL) from The Hong Kong Polytechnic University. The authors also thank the support from Research Centre for Carbon-Strategic Catalysis (RC-CSC), Research Institute for Smart Energy (RISE), and Research Institute for Intelligent Wearable Systems (RI-IWEAR) of the Hong Kong Polytechnic University.

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Authors and Affiliations

  1. CAS Center for Excellence in Nanoscience, Beijing Institute of Nanoenergy and Nanosystems, Chinese Academy of Sciences, Beijing, 100083, China

    Haitao Yu, Xiao Wu, Bolong Huang & Zhong Lin Wang

  2. School of Nanoscience and Technology, University of Chinese Academy of Sciences, Beijing, 100049, China

    Haitao Yu, Xiao Wu, Bolong Huang & Zhong Lin Wang

  3. Department of Applied Biology and Chemical Technology, The Hong Kong Polytechnic University, Kowloon, Hong Kong, 999077, China

    Mingzi Sun, Cheuk Hei Chan & Bolong Huang

  4. Research Centre for Carbon-Strategic Catalysis, The Hong Kong Polytechnic University, Kowloon, Hong Kong, 999077, China

    Bolong Huang

  5. School of Materials Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia, 30332, USA

    Zhong Lin Wang

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  1. Haitao Yu
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Correspondence to Bolong Huang.

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Yu, H., Sun, M., Wu, X. et al. Atomscopic of ripple origins for two-dimensional monolayer transition metal dichalcogenides. Nano Res. 17, 2136–2144 (2024). https://doi.org/10.1007/s12274-023-5966-6

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  • DOI: https://doi.org/10.1007/s12274-023-5966-6

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