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Size-dependent elastic modulus of single-layer MoS2 nano-sheets

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Abstract

The physical properties of transition metal dichalcogenides (TMDs) with a few layers can be tailored by strain engineering because of the good elasticity with a strain limit of more than 10 %. In this work, elastic deformation under uniaxial tension in single-layer MoS2 nano-sheets is investigated theoretically by molecular dynamics simulation. A size-dependent elastic modulus is observed especially from sheets with a width of less than 10 nm. The elastic modulus of the nano-sheets with zigzag edges decreases as the width becomes narrower but that of the nano-sheets with armchair edges increases anomalously. The anisotropic behavior is ascribed to the opposite variation of the edge stress induced by the atomic configurations at the edges. Based on the continuum theory, a composite model composed of edge and core regions is established and the parameter, α, is adopted to describe the edge stiffness. The value of α is negative and positive for the zigzag and armchair edges, respectively, but the fitted edge width is 0.63 nm that is independent of the edge chirality.

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Acknowledgements

This work was jointly supported by the National Natural Science Foundation of China (Grant Nos. 51271139, 51471130, 51302162, and 51171145), Natural Science Foundation of Shaanxi Province (Grant Nos. 2013JM6002 and 2014JQ1016), Fundamental Research Funds for the Central Universities, and City University of Hong Kong Applied Research, Grant (ARG) No. 9667104.

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Authors and Affiliations

  1. State Key Laboratory for Mechanical Behavior of Materials, Xi’an Jiaotong University, Xi’an, 710049, Shaanxi, China

    Hongwei Bao, Fei Ma, Zhi Yang, Yaping Miao & Kewei Xu

  2. College of Physics and Information Technology, Shaanxi Normal University, Xi’an, 710062, Shaanxi, China

    Yuhong Huang

  3. Department of Physics and Materials Science, City University of Hong Kong, Tat Chee Avenue, Kowloon, Hong Kong, China

    Fei Ma, Yaping Miao & Paul K. Chu

  4. Department of Physics and Opt-electronic Engineering, Xi’an University of Arts and Science, Xi’an, 710065, Shaanxi, China

    Kewei Xu

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  1. Hongwei Bao
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Correspondence to Fei Ma, Kewei Xu or Paul K. Chu.

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Bao, H., Huang, Y., Ma, F. et al. Size-dependent elastic modulus of single-layer MoS2 nano-sheets. J Mater Sci 51, 6850–6859 (2016). https://doi.org/10.1007/s10853-016-9972-x

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