3 years ago
Energetics and formation mechanism of borders between hexagonal boron nitride and graphene
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.
Publisher URL: http://iopscience.iop.org/1882-0786/11/6/065201
DOI: 10.7567/APEX.11.065201
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