Misfit St rain-induced Buckling for Transition-Me tai Dichalcogenide Lateral Heterostructures:A Molecular Dynamics Study

Molecular dynamics simulations are performed to investigate the misfit straininduced buckling of the transition-metai 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.