Repairing the N-vacancy in an InN monolayer using NO molecules: a first-principles study

The synthesis of a perfect InN monolayer is important to achieve desirable properties for the further investigation and application of InN monolayers. However, the inevitably existing defects, such as an N-vacancy, in the synthesized InN nanomaterials would significantly impair their geometric and electronic behaviors. In this study, we proposed to repair the N-vacancy in the InN monolayer using NO molecules through NO disproportionation, which was verified to be energetically favorable according to our first-principles calculations. The repaired InN monolayer was similar to the perfect counterpart in terms of the geometric and electronic aspects. In this study, a promising strategy is presented for repairing the N-vacancy in the InN monolayer to perfect its physicochemical properties effectively, which may also be used to repair N-vacancies in other materials.