In-Silico Study of the Electronic and Magnetic Properties of Functionalized Phosphorene

Phosphorene has attracted a great interest in the rapidly emerging field of two-dimensional nanomaterials due to their outstanding electronic and thermal properties, as well as the potential application in sensors, electrochemistry and thermoelectric materials. While phosphorene does not possess intrinsic magnetism, this can be induced by the modification of its structure, e.g., introduction of vacancies, adsorption of atoms or, in the case of nanoribbons, the edge passivation with certain elements. We report a Density Functional Theory investigation regarding the effects of functionalizing phosphorene with functional groups as well as small molecules. We analyze the influence of the surface effect and the stereo-symmetry of the molecules. Our findings show the formation of localized magnetic moments around the phosphorus atom near the sites where the molecular elements are attached.