Predicting the structures and properties of 2D (110)-oriented cubic carbon and boron nitride (C/BN) heterogeneous sandwich structures by first principal studies

Abstract

Two-dimensional (2D) (110)-oriented cubic carbon and boron nitride (C/BN) heterogeneous sandwich structures are composed of three layers. Owing to the relaxation of the structures' unsaturated surface, they have a residual magnetic moment and exhibit distinct paramagnetic properties. Hydrogenation and fluorination can help maintain the cubic structure and shift the structure from an indirect band gap semiconductor to a direct band gap semiconductor. The band gap value and work function can be controlled following the intermediate C or BN layer increase for such BN-(C)n-BN or C-(BN)n-C structures. The structures have high optical absorption in the ultraviolet region, and the maximum absorption peak of the H-C-BN-C-H structure is slightly bigger than that of H-BN-C-BN-H. They exhibit a low static refractive index, implying that light propagates faster than in the bulk. The results represent an emerging new area of intensive research, covering a broad spectrum of materials, physics, and applications.