Monolayer h-BN/C3B lateral heterostructures with promising electronic and optical properties: A first-principles study

Abstract

Abstract To extend the application range of h-BN monolayer which possesses a wide bandgap (5.9 eV), constructing lateral heterostructures is proved to be a feasible and novel method. Here, considering C3B monolayer possessing an indirect narrow bandgap (0.67 eV), the lateral heterostructure is proposed by using h-BN monolayer to hybridize with C3B monolayer. The structural, electronic, optical and transport properties of the h-BN/C3B lateral heterostructures are systematically investigated by performing first-principles calculation. The calculated results demonstrate that the electronic properties of the studied lateral heterostructures can be easily modulated by strain and external electric field. Specifically, the (ABNM)2-(AC3BM)2 exhibits metal-to-semiconductor transition under different strain conditions and the bandgap of the (ABNM)2-(AC3BM)2 can be adjusted from 1.03 to 2.62 eV by applying external electric field vertically. In addition, the optical calculations reveal that (ABNM)2-(AC3BM)n behave outstanding optical-absorption capacity in visible region. Furthermore, the calculated asymmetrical carrier effective masses suggest that the migratory directions of electron and hole are parallel to the interface. These highly-tunable electronic properties and favorable optical performances of the (ABNM)2-(AC3BM)n lateral heterojunctions may facilitate their practical applications for nanoelectronics and optoelectronics.