Molecular dynamics simulation on the buckling of single-layer MoS2 sheet with defects under uniaxial compression

Abstract The buckling behavior of a single layer MoS 2 (SLMoS 2 ) sheet with defects under uniaxial compression is investigated with molecular simulation in the present paper. Five typical defects are introduced to estimate the instability characteristics of defective MoS 2 sheet. The buckling responses, including the critical strain and geometric morphology, influenced by defect type, stain rate, defect density and so on, are comprehensively explored. It is found that different type of defects results in reduction of the bending modulus to some different extent. Compared with the other three post-buckling morphologies, the first typical geometric morphology show the biggest difference between the defect-free and defective SLMoS 2 sheets. It seems possible to realize our desired morphology in flexible electronics by proper preparing different kinds of defects. The finding in the present paper should be useful for the promising design of flexible optoelectronic devices and soft bioelectronics.