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

JW Jiang, ACTA MECHANICA SOLIDA SINICA, 32, 17-28 (2019).

DOI: 10.1007/s10338-018-0049-z

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., MX2 (with M=Mo, W and X=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.

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