Abstract: In the practical synthesis of h-BN nanomaterial, there inevitably exist some defects, such as N-vacancy, which will largely impair its properties geometric and electronic behaviors. Therefore, it is necessary to repair these defects before further investigation and application. In this paper, we investigate the use of NO molecules through a NO disproportionation to heal the N-vacancy in h-BN monolayer based on first-principles theory. The calculations indicate that the repairing processes are energetically favorable and the repaired h-BN monolayer, from geometric and electronic aspects, has good similarity with the perfect counterpart. This theoretical work presents a promising strategy for repairing the N-vacancy in h-BN monolayer to perfect its physicochemical properties effectively, which may also be workable to repair N-vacancy in other nanomaterials.
Authors: Hao Cui, Tun Liu and Xiaoxing Zhang
Keywords: N-vacancy; h-BN monolayer; first-principles theory; NO disproportionation; repairing