Toward Surface Passivation of Black Phosphorus via a Self-Assembled Ferrocene Molecular Layer

Black phosphorus (BP), a promising two-dimensional material, faces significant challenges for its applications due to its instability in air and water. Herein, molecular dynamics simulations reveal that a self-assembled ferrocene (FeCp ) molecular layer can form on BP surfaces and remain stable in aqueous environments, predicting its effectiveness for passivation. This theoretical finding is corroborated by X-ray photoelectron spectroscopy, Fourier-transform infrared spectroscopy, Raman spectroscopy, and optical microscopy observations. In addition, atomic force microscopy analysis confirms that ferrocene-passivated BP flakes with thicknesses of