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Phosphorene, a two-dimensional monolayer of black phosphorus, has garnered significant attention as a nanomaterial due to its high surface area, tunable electronic properties, and reported biocompatibility. In this study, we employ density functional theory (DFT) calculations to investigate the interaction between pristine and Ca- or Fe-doped phosphorene and alkylating-agent chemotherapy drugs, including chlorambucil, chlormethine, cyclophosphamide, estramustine, ifosfamide, melphalan, and nitrogen mustard. We systematically analyze adsorption energies, charge density differences, electronic structures, and optical properties to characterize the drug–surface interactions. The results show that all the investigated drugs adsorb stably on both pristine and doped phosphorene surfaces, with stronger adsorption observed in the doped systems. Despite these interactions, the structural integrity and intrinsic electronic properties of phosphorene are mostly preserved upon drug adsorption. Doping with Ca or Fe enhances charge transfer between the drug molecules and the substrate, introducing localized electronic states near the Fermi level and leading to partial band-gap narrowing. Calculated dielectric functions and optical absorption spectra reveal only minor changes after drug adsorption, suggesting that the overall optical response of phosphorene remains largely unaffected. Overall, these findings suggest that pristine phosphorene offers a stable platform for drug immobilization with minimal disruption to its intrinsic properties, while doped phosphorene provides tunable electronic responses, making it potentially useful for sensing applications. • Adsorption of seven alkylating chemotherapy drugs on phosphorene was investigated using DFT. • Pristine phosphorene exhibits noncovalent drug adsorption with limited charge transfer. • Ca- and Fe-doping strengthen drug–surface interactions and enhance charge redistribution. • Electronic and optical responses of phosphorene are largely preserved after drug adsorption.
Kheiri et al. (Fri,) studied this question.