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Abstract
A novel crystalline structure of hybrid monolayer hexagonal boron nitride (BN) and
graphene is predicted by means of the first-principles calculations. This material
can be derived via boron or nitrogen atoms substituted by carbon atoms evenly in the
graphitic BN with vacancies. The corresponding structure is constructed from a BN
hexagonal ring linking an additional carbon atom. The unit cell is composed of 7 atoms,
3 of which are boron atoms, 3 are nitrogen atoms, and one is carbon atom. It behaves
a similar space structure as graphene, which is thus coined as g-B3N3C. Two stable
topological types associated with the carbon bonds formation, i.e., C-N or C-B bonds,
are identified. Interestingly, distinct ground states of each type, depending on C-N
or C-B bonds, and electronic band gap as well as magnetic properties within this material
have been studied systematically. Our work demonstrates practical and efficient access
to electronic properties of two-dimensional nanostructures providing an approach to
tackling open fundamental questions in bandgap-engineered devices and spintronics.