Stabilization of Black Phosphorene by Edge-Selective Adsorption of C₆₀Molecules

Black phosphorene (BP) has excellent application prospects in nanoelectronics, optoelectronics, and thermal electronics due to its tunable direct band gap and high carrier mobility. However, BP can be easily oxidized under ambient conditions, making its application challenging. In this work, we applied first-principles theoretical calculations to study the stabilization of BP through C60 passivation at its edge. It is found that C60 functionalization at the zigzag, armchair, and θ54 edges moves the conduction band minima (CBMs) of BP below the O2/O2- redox potential, preventing BP from being oxidized. Moreover, the CBM of the functionalized BP changes from the edge P atoms to the adsorbed C60, and the valence band maximum remains on the BP, leading to charge transfer from BP to C60 under light excitation. Furthermore, the light adsorption of C60-passivated BP is enhanced, which provides better performance for BP's application in optoelectronics. Our study provides guidance to find a highly efficient way to improve the stability of BP by edge functionalization.