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Self-assembled topological structures of post-processed two-dimensionalmaterials exhibit novel physical properties distinct from those of their parentmaterials. Herein, the critical role of desulphurization on self-assembledtopological morphologies of molybdenum disulfide ($MoS_2$) monolayer sheets isexplored using molecular dynamics (MD) simulations. MD results show that thereare differences in atomic energetics of $MoS_2$ monolayer sheets with differentdesulphurization contents. Both free-standing and substrate-hosted $MoS_2$monolayer sheets show diversity in topological structures such as flat surface,wrinkles, folds and scrolls, depending on the desulphurization contents, planardimensions and ratios of length-to-width of $MoS_2$ monolayer sheets.Particularly, at the critical desulphurization contents, they roll up intonanotube morphology, consistent with previous experimental observations.Moreover, the observed differences in the molecular morphological diagramsbetween free-standing and substrate-hosted $MoS_2$ monolayer sheets can beattributed to unique interatomic interactions and van der Waals interactions inthem. The study provides important insights into functionalizing structuralmorphological properties of two-dimensional materials, e.g., $MoS_2$, viadefect engineering.

Self-assembled Behaviors of Desulphurized $MoS_2$ Monolayer Sheets