First principles on the structure and electronic properties of vertically regulated two-dimensional cubic boron nitride and diamond like carbon sandwich heterostructures

Different two-dimensional (2D) materials can be constructed together to achieve complementary advantages and better recognize the functionalization of materials. Dynamic stability analysis indicates that 2D cubic boron nitride (c-BN) and Diamond like carbon (DLC) sandwich heterostructure by (111)-oriented is BN–DLC–BN, vice versa of DLC–BN–DLC is unstable. Following the increase number of DLC layers embedded into BN layers, the structures and band gaps tend to be stable for larger than 6-layer, the value of band gaps still keeps smaller than 1 eV with narrow semiconductors. A low refractive index corresponds to a faster spreading speed than in bulk materials that can be used in optoelectronic sensors. Systematic studies of atomic-level 2D c-BN/DLC sandwich heterostructures following the increase of layer numbers and with distinct surface terminations would anticipated to discover more new types of heterogeneous nano-film, offering an exciting prospect for high-performance 2D material heterojunction devices as future nanoelectronics and nanolasers. © 2022