Abstract
We studied the energetics of two-dimensional heterostructures consisting of hexagonal boron nitride (h-BN) and graphene with respect to the border structure and heterobond species using density functional theory. A BC heterobond is energetically preferable at the border between h-BN and graphene. We also found that the polarization at the zigzag border increases the total energy of the heterostructures. Competition between the bond formation energy and the polarization energy leads to chiral borders at which BC heterobonds are dominant. By taking the formation process of the heterostructures into account, the zigzag border with BC heterobonds is found to be preferentially synthesized from graphene edges under hydrogen-rich conditions.
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