Covalent pathways in engineering h-BN supported graphene

Cross-planar di-vacancies (CPDVs) within stacked graphene hexagonal boron nitride (h-BN) heterostructures provide stabilized covalent links to bridge adjacent graphene and h-BN sheets. Through a first principle theoretical study based on density functional theory (DFT), it was shown that the CPDVs serve as focal points for cross-planar atom diffusion between graphene and h-BN, and the chemical nature of interlayer links along with associated cross-planar migration pathways at these defects can be predictively manipulated through modulation of the chemical environment and charge engineering, to achieve consistent B or N doping and simultaneous healing of graphene. The present study proposed a viable approach integrating irradiation, chemical and charge engineering, to produce high-quality graphene with tunable electronic and electrochemical properties, using the h-BN substrate.