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.

中文翻译：

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NO分子修复h-BN单层中N空位的DFT研究

在 h-BN 纳米材料的合成过程中，不可避免地存在一些 N 空位，这将极大地影响其理化性质。因此，在进一步研究和应用之前修复这些缺陷是很有必要的。在本文中，我们建议使用 NO 分子通过基于 DFT 计算的 NO 歧化来修复 h-BN 单层中的 N 空位。我们的计算表明修复过程在能量上是有利的，修复后的 h-BN 单层，从几何和电子方式来看，与完美的对应物具有良好的相似性。这项理论工作展示了一种有前景的方法来修复 h-BN 单层中的 N 空位，并且我们假设它也适用于修复其他二维纳米材料中的 N 缺陷。