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

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. [Display omitted] •The thinnest C/BN structures oriented along (110) exhibit different properties due to the anisotropy compared to (111) orientation and the quantum features from the bulk structure.•Surface termination not only saturates the surface's relaxation but also enables the structure to change from an indirect to a direct band gap semiconductor.•Sandwich-like 2D materials offer potential applications in microelectronics and integrated circuits.