Effect of oxygen atoms adsorption and doping on hexagonal boron nitride

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.

Automated summary

This study investigated the effects of oxygen adsorption and doping on monolayer h-BN using first principles. It was found that oxygen can disrupt symmetry, reduce band gap, and cause lattice distortion to varying degrees when doped in h-BN with defects. Multiple oxygen dopants can lead to significant lattice distortions, while single-oxygen doping based on diatomic vacancy results in a relatively small band gap.