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The structural phase transition in MoS 2 promises applications in novel nanoelectronic devices. Elastic strain engineering can not only serve as a potential route for phase transition engineering, but also reveal potential ferroelastic behavior of MoS 2 nanostructures. However, the elastic strain required for phase transition in monolayer MoS 2 is far beyond its elastic limit, thus inhibiting the experimental realization. In this study, employing density functional theory calculations, we uncover that by forming heterostructure with buckled 2D materials, such as silicene, germanene and stanene, the critical phase transition strain required in monolayer MoS 2 can be drastically reduced. Particularly when MoS 2 forms sandwiched structures with silicene or stanene, the uniaxial and biaxial critical strain can be reduced to ∼0.06 and ∼0.03, respectively, which is well below the experimental elastic limit. This theoretical study not only proposes an experimental achievable strategy for flexible phase transition design in MoS 2 nanostructure, but also identifies those MoS 2 heterostructures as 2D candidates for potential shape memory devices and pseudoelasticity applications.

MoS2 heterostructure with tunable phase stability: strain induced interlayer covalent bond formation

MoS₂ heterostructure with tunable phase stability: strain induced interlayer covalent bond formation