Stabilization of Black Phosphorene by Edge-Selective Adsorption of C(60)Molecules

Abstract

Black phosphorene (BP) has excellent applicationprospects in nanoelectronics, optoelectronics, and thermalelectronics due to its tunable direct band gap and high carriermobility. However, BP can be easily oxidized under ambientconditions, making its application challenging. In this work, weappliedfirst-principles theoretical calculations to study thestabilization of BP through C60passivation at its edge. It isfound that C60functionalization at the zigzag, armchair, and theta 54edges moves the conduction band minima (CBMs) of BP belowthe O2/O2-redox potential, preventing BP from being oxidized. Moreover, the CBM of the functionalized BP changes from the edgeP atoms to the adsorbed C60, and the valence band maximum remains on the BP, leading to charge transfer from BP to C60underlight excitation. Furthermore, the light adsorption of C60-passivated BP is enhanced, which provides better performance for BP'sapplication in optoelectronics. Our study provides guidance tofind a highly efficient way to improve the stability of BP by edgefunctionalization