Structure and property study by first-principles calculations: Two-dimensional semi-hydrogenated-semi-oxidized bilayer BN (111)-oriented nanosheets

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.