Acta Mechanica Solida Sinica

, Volume 32, Issue 1, pp 17–28 | Cite as

Misfit Strain-Induced Buckling for Transition-Metal Dichalcogenide Lateral Heterostructures: A Molecular Dynamics Study

  • Jin-Wu JiangEmail author


Molecular dynamics simulations are performed to investigate the misfit strain-induced buckling of the transition-metal dichalcogenide (TMD) lateral heterostructures, denoted by the seamless epitaxial growth of different TMDs along the in-plane direction. The Stillinger–Weber potential is utilized to describe both the interaction for each TMD and the coupling between different TMDs, i.e., \(\hbox {MX}_{2}\) (with \(\mathrm{M}=\hbox {Mo}\), W and \(\mathrm{X}=\hbox {S}\), Se, Te). It is found that the misfit strain can induce strong buckling of the freestanding TMD lateral heterostructures of large area, resulting from the TMDs’ atomic-thick nature. The buckling phenomenon occurs in a variety of TMD lateral heterostructures of different compositions and in various patterns. Our findings raise a fundamental mechanical challenge for the structural stability of the freestanding TMD lateral heterostructures.


Transition-metal dichalcogenide Lateral heterostructure Stillinger–Weber potential Molecular dynamics simulation 



The work is supported by the Recruitment Program of Global Youth Experts of China, the National Natural Science Foundation of China (NSFC) under Grant No. 11504225, and the Innovation Program of Shanghai Municipal Education Commission under Grant No. 2017-01-07-00-09-E00019.


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Copyright information

© The Chinese Society of Theoretical and Applied Mechanics 2018

Authors and Affiliations

  1. 1.Shanghai Key Laboratory of Mechanics in Energy Engineering, Shanghai Institute of Applied Mathematics and MechanicsShanghai UniversityShanghaiChina

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