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Research Article

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

Haitao Yu1,2, Mingzi Sun3, Xiao Wu1,2, Cheuk Hei Chan3, Bolong Huang1,2,3,4( ), Zhong Lin Wang1,2,5
CAS Center for Excellence in Nanoscience, Beijing Institute of Nanoenergy and Nanosystems, Chinese Academy of Sciences, Beijing 100083, China
School of Nanoscience and Technology, University of Chinese Academy of Sciences, Beijing 100049, China
Department of Applied Biology and Chemical Technology, The Hong Kong Polytechnic University, Kowloon 999077, Hong Kong, China
Research Centre for Carbon-Strategic Catalysis, The Hong Kong Polytechnic University, Kowloon 999077, Hong Kong, China
School of Materials Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332, USA
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Graphical Abstract

Systematic theoretical investigations of the spontaneously formed ripple structures in TMDCs for the first time, where the formation of ripples significantly improves the optical absorption ranges, work function, and free charge carrier concentrations. The correlation inversion mechanism of charge carriers is proposed to explain the unique optoelectrical properties induced by the ripple structures.

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.

Keywords

two-dimensional (2D) materialsripplesstrain effectcharge carrier correlation inversionoptoelectronic properties

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Nano Research
Volume 17 Issue 3,
March 2024
Pages 2136-2144
DOI: 10.1007/s12274-023-5966-6
Cite this article:
Yu H, Sun M, Wu X, et al. Atomscopic of ripple origins for two-dimensional monolayer transition metal dichalcogenides. Nano Research, 2024, 17(3): 2136-2144. https://doi.org/10.1007/s12274-023-5966-6
Topics:
Semiconducting selenium compounds

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Received: 07 June 2023
Revised: 26 June 2023
Accepted: 28 June 2023
Published: 11 August 2023
© Tsinghua University Press 2023
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