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Since the rising of graphene, boron nitride monolayers have been deeplystudied due to their structural similarity with the former. A hexagonalgraphene-like boron-carbon-nitrogen (h-BCN) monolayer was synthesized recentlyusing bis-BN cyclohexane (B2N2C2H12) as a precursor molecule. Herein, weinvestigated the electronic and structural properties of this novel BCNmaterial, in the presence of single-atom (boron, carbon, or nitrogen)vacancies, by employing density functional theory calculations. The stabilityof these vacancy-endowed structures is verified from cohesion energycalculations. Results showed that a carbon atom vacancy strongly distorts thelattice leading to breaking on its planarity and bond reconstructions. Thesingle-atom vacancies induce the appearance of flat midgap states. Asignificant degree of charge localization takes place in the vicinity of thesedefects. It was observed a spontaneous magnetization only for the boron-vacancycase, with a magnetic dipole moment about 0.87 mu_B. Our calculations predicteda direct electronic bandgap value of about 1.14 eV, which is in good agreementwith the experimental one. Importantly, this bandgap value is intermediatebetween gapless graphene and insulating h-BN.

On the Electronic Structure of a Recently Synthesized Graphene-like BCN Monolayer from bis-BN Cyclohexane: A DFT Study