MoS2 Heterostructure with Tunable Phase Stability: Strain Induced Interlayer Covalent Bond Formation

Abstract: Due to the distinguished properties offered by different structural phases of monolayer MoS2, phase engineering design are urgently required for achieving switchable structural phase. Strain engineering is widely accepted as a clean and flexible method, however, cannot be achieved in engineering monolayer MoS2 phase transition because the critical biaxial strain required (~15%) is much larger than measured elastic limit (~11%). In this study, employing density functional theoretical calculations, it has been found out that with the forming of heterostructure between MoS2 with buckled 2D materials such as silicence, germanene and stanene, only a small strain can trigger the phase transition. As being suggested by the constructed phase stability diagram, biaxial deformation as low as 3% in MoS2/silicene and MoS2/stanene sandwich structure, would be sufficient to induce the structural phase transition in MoS2 lattice. This strain falls well within experimental elastic limit, thus would be feasible to realize in experiment. The origin of such behavior can be understood as strain induced interlayer covalent bond formation, which finally make MoS2 lattice more sensitive to external strain. This theoretical work provides one realistic route for achieving flexible phase stabilities in experimental design.