A DFT study of healing the N vacancy in h -BN monolayer by NO molecules

During the synthesis of h-BN nano-material, there unavoidably exist some N vacancies that will largely affect its physicochemical properties. Therefore, it is full of necessity to repair these defects before further investigations and applications. In this paper, we propose the use of NO molecules to heal the N vacancy in a h-BN monolayer through the NO disproportionation based on DFT calculation. Our calculations indicate that the repairing processes are energetically favorable and the repaired h-BN monolayer, from both geometric and electronic manners, has good similarity with the perfect counterpart. This theoretical work exhibits a promising approach to heal the N vacancy in h-BN monolayer, and we assume it is also feasible for repairing the N defects in other 2D nano-materials.