Interfacial effects on lithium-ion diffusion in two-dimensional lateral black phosphorus-graphene heterostructures.

Lateral heterostructures constructed from different two-dimensional (2D) materials can be potentially used in lithium-ion batteries (LIBs). The interface between two different components strongly affects LIB charge and discharge processes. Herein, the atomic structures, electronic properties, and Li-ion diffusion characteristics of lateral black phosphorus-graphene (BP-G) heterostructures are studied via first-principles calculations. The obtained results reveal that BP-G heterostructures with either zigzag (ZZ) or misoriented interfaces constructed according to Clar's rule possess a small number of interfacial states and are electronically stable. Furthermore, compared with the perfect ZZ interface of BP-G, Clar's interfaces provide a larger number of diffusion paths with much lower energy barriers. The findings of this study suggest that lateral BP-G heterostructures can provide insights for rapid charge and discharge processes in LIBs.