Structural Stability of Sulfur-Depleted MoS2

Abstract Transition metal dichalcogenides (TMDs), particularly monolayer MoS2, have received increased attention in materials science and have been exploited in diverse applications, from photonics to catalysis. Defects in TMDs play a crucial role in modulating their properties, and understanding defect-induced dynamics is of great importance. This study investigates the dynamics of sulfur depletion in defective monolayer MoS2, which yields stable MoS monolayers. Various defect sizes, temperature regimes (300–1000 K), and substrate effects were investigated. Through comprehensive classical molecular dynamics (CMD) and ab initio molecular dynamics (AIMD) simulations, we elucidate the dynamics of sulfur vacancy formation in MoS2 lattices. After removal of all sulfur atoms from the top layer, several sulfur atoms from the bottom layer spontaneously migrate to the top layer as a response to increase structural stability, thus creating a MoSx alloy. These findings deepen our understanding of defect dynamics in TMDs, offering valuable insights into the controlled engineering of their properties for nanotechnology applications.