Abstract
The structural, electronic and magnetic properties of atomic-level two-dimensional (2D) (111)-oriented cubic boron nitride (c-BN) nanosheets with semifluorinated (SF) and semihydrogenated (SH) structures have been investigated by first-principles calculations. The original 2D (111)-oriented c-BN nanosheets are unstable, and without modification, the conversion between layered h-BN and c-BN emerges. SF and SH are helpful for maintaining the cubic structures, and B (N) easily combines with F (H). Following the increase of layer numbers, the nanosheets can be converted from a nonmagnetic narrow band gap to ferromagnetic metal, and a local magnetic moment is formed at the terminal ends of N and H. Therefore, the structure designed and predicted in this paper will extend the development of BN materials in the low-dimensional direction, and is expected to be applied to atomic-level micro-electromagnetic nano-devices.
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