Since the rising of graphene, boron nitride monolayers have been deeply studied due to their structural similarity with the former. A hexagonal graphene-like boron–carbon–nitrogen (h-BCN) monolayer was synthesized recently using bis-BN cyclohexane (B₂N₂C₂H₁₂) as a precursor molecule. Herein, we investigated the electronic and structural properties of this novel BCN material, in the presence of single-atom (boron, carbon, or nitrogen) vacancies, by employing density functional theory calculations. The stability of these vacancy-endowed structures is verified from cohesion energy calculations. Results showed that a carbon atom vacancy strongly distorts the lattice leading to breaking on its planarity and bond reconstructions. The single-atom vacancies induce the appearance of flat midgap states. A significant degree of charge localization takes place in the vicinity of these defects. It was observed a spontaneous magnetization only for the boron-vacancy case, with a magnetic dipole moment about 0.87 μ _B .Our calculations predicted a direct electronic bandgap value of about 1.14eV. Importantly, this bandgap value is intermediate between gapless graphene and insulating hexagonal boron nitride.

自石墨烯兴起以来，氮化硼单层因其与前者的结构相似而得到深入研究。最近使用双 BN 环己烷 (B ₂ N ₂ C ₂ H ₁₂) 作为前体分子。在此，我们通过采用密度泛函理论计算研究了这种新型 BCN 材料在存在单原子（硼、碳或氮）空位的情况下的电子和结构特性。这些空位结构的稳定性通过内聚能计算得到验证。结果表明，碳原子空位强烈扭曲晶格，导致其平面性和键重建的破坏。单原子空位导致平坦中带隙状态的出现。在这些缺陷附近发生显着程度的电荷定位。仅在硼空位情况下观察到自发磁化，磁偶极矩约为 0.87 μ _B .我们的计算预测了大约 1.14eV 的直接电子带隙值。重要的是，该带隙值介于无间隙石墨烯和绝缘六方氮化硼之间。