文献类型：期刊文献

英文题名：Toward Surface Passivation of Black Phosphorus via a Self-Assembled Ferrocene Molecular Layer

作者：Mu, Liuhua[1];Gao, Shiyu[2];Jiang, Jie[1];Wang, Minglei[3];Chen, Liang[1];Sheng, Shiqi[2]

机构：[1]Ningbo Univ, Sch Phys Sci & Technol, Ningbo 315211, Peoples R China;[2]East China Univ Sci & Technol, Sch Phys, Shanghai 200237, Peoples R China;[3]Donghua Univ, Coll Mat Sci & Engn, Shanghai 201620, Peoples R China

年份：2025

卷号：41

期号：5

起止页码：3228

外文期刊名：LANGMUIR

收录：;EI(收录号：20250417745483);WOS:【SCI-EXPANDED(收录号:WOS:001400069500001)】；

基金：This work was supported by the National Natural Science Foundation of China (12005062 and 12405036) and the Postdoctoral Fellowship Program of CPSF under Grant GZC20232610.

语种：英文

外文关键词：Layered semiconductors - Molecular dynamics - Phosphorus compounds - Photodegradation

摘要：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 (FeCp2) 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 <10 nm exhibit minimal degradation over 25 days. Density functional theory calculations further show that ferrocene stabilizes BP and modulates its band gap, improving its electronic applicability. Notably, we find that the passivation of BP by metallocenes is universal because other metallocenes (VCp2, MnCp2, and NiCp2) exhibit similar adsorption behaviors. These findings underscore the potential of metallocenes as versatile protective layers for BP and other materials that are not stable in air.