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Effect of oxygen atoms adsorption and doping on hexagonal boron nitride
Physica E: Low-dimensional Systems and Nanostructures ( IF 2.9 ) Pub Date : 2021-09-16 , DOI: 10.1016/j.physe.2021.114977
Kun Liu 1 , Xinghua Zhu 1 , Bo Lin 2 , Zhibin Lu 1 , Guangan Zhang 1, 3
Affiliation  

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.



中文翻译:

氧原子吸附掺杂对六方氮化硼的影响

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。

更新日期:2021-09-27
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