h-BN is an excellent material, which can be used as insulating coating in aerospace field. However, it was reported that oxygen is inevitably attached to surface of h-BN when it works in oxygen-rich environment. In particularly, oxygen is doped when h-BN has defects. In this study, the effect of oxygen adsorption and doping on monolayer h-BN is studied by first principles. We found that mono-oxide, meta-dioxide and meta-trioxide can destroy the symmetry to a relatively large extent than para-dioxide, which reduces the band gap. Meanwhile, oxygen can repair the lattice when h-BN has a nitrogen defect, while multiple oxygen-doped will result in lattice distortion of different degrees when there are many defects. In particularly, the band gap of single-oxygen doping based on diatomic vacancy is relatively small. This study is helpful to evaluate the properties of h-BN in atomic-oxygen-rich environment. And it has certain significance for the application of h-BN in band gap engineering.

h-BN是一种优良的材料，可作为航空航天领域的绝缘涂层。然而，据报道，当 h-BN 在富氧环境中工作时，氧不可避免地附着在 h-BN 表面。特别是，当 h-BN 有缺陷时，氧被掺杂。本研究利用第一性原理研究氧吸附和掺杂对单层 h-BN 的影响。我们发现单氧化物、偏二氧化物和偏三氧化物可以比对二氧化物更大程度地破坏对称性，从而降低带隙。同时，当h-BN存在氮缺陷时，氧可以修复晶格，而当缺陷多时，多次掺杂氧会导致不同程度的晶格畸变。特别是基于双原子空位的单氧掺杂的带隙相对较小。该研究有助于评估 h-BN 在富原子氧环境中的性质。对h-BN在带隙工程中的应用具有一定的意义。