Abstract Based on first-principles calculations, we investigate the structural, electronic and magnetic properties of semi-hydrogenated-semi-oxidized two-dimensional (111)-oriented bilayer BN nanosheets. Oxidation of the N-end surface is helpful for stabilizing the thinnest unhydrogenated nanosheet; however, oxidation of the B-end surface reconstructs the structure into irregular polygons, which represent c-BN bulk characteristics that are no longer present. H-BN-O structures are ferromagnetic semiconductors with a band gap larger than that of H-BN and smaller than that of c-BN. Our calculation results show that experimentally, for a few layers, the B (N) atoms of BN nanosheets are more easily bound to H (O). This result provides a good theoretical basis for the experimental synthesis of two-dimensional BN nanosheets and provides new ideas for achieving high performance BN-based electromagnetic nanodevices.

中文翻译：

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通过第一性原理计算的结构和性能研究：二维半氢化半氧化双层BN（111）取向纳米片

摘要 基于第一性原理计算，我们研究了半氢化半氧化二维 (111) 取向双层 BN 纳米片的结构、电子和磁性。N端表面的氧化有助于稳定最薄的未氢化纳米片；然而，B 端表面的氧化将结构重建为不规则的多边形，这代表了不再存在的 c-BN 块体特性。H-BN-O结构是带隙大于H-BN而小于c-BN的铁磁半导体。我们的计算结果表明，实验表明，对于几层，BN 纳米片的 B (N) 原子更容易与 H (O) 结合。