Phase transition in bilayer MoS2 under tensile loading: a molecular dynamics study

Molybdenum disulfide (MoS2), especially single-layer MoS2, has been experimentally and computationally discovered to exist in several different polymorphs exhibiting various electronic and mechanical properties. The morphology of MoS2 can be tuned through strain engineering. Molecular dynamics simulations are conducted to systematically study the phase transition of single-layer MoS2 and bilayer MoS2 under the uniaxial tensile condition at room temperature. The roles of edge and S-line vacancy are investigated. Phase transitions are always triggered near the edge and vacancy sites. The initiation of the metastable T & DPRIME; phase can release the tensile stress in the lattice, followed by I4/mmm phase initiation, regardless of the edge conditions. The growth of the I4/mmm phase can cause the local buckling of the MoS2 plane. With a tilted S-line vacancy, I4/mmm phase is first initiated to reduce the local shear stress accumulated near the vacancy line. Overall, the phase transition mechanism of single layer and bilayer MoS2 under the uniaxial tensile loading is provided, which guides the future strain engineering of MoS2 in nanoelectronics applications.