Journal
ACTA MECHANICA SOLIDA SINICA
Volume 32, Issue 1, Pages 17-28Publisher
SPRINGER
DOI: 10.1007/s10338-018-0049-z
Keywords
Transition-metal dichalcogenide; Lateral heterostructure; Stillinger-Weber potential; Molecular dynamics simulation
Categories
Funding
- Recruitment Program of Global Youth Experts of China
- National Natural Science Foundation of China (NSFC) [11504225]
- Innovation Program of Shanghai Municipal Education Commission [2017-01-07-00-09-E00019]
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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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