论文标题
关于BIS-BN环己烷的最近合成的石墨烯样BCN单层的电子结构：DFT研究
On the Electronic Structure of a Recently Synthesized Graphene-like BCN Monolayer from bis-BN Cyclohexane: A DFT Study
论文作者
论文摘要
自石墨烯升高以来，由于与前者的结构相似性，对氮化硼的单层进行了深入研究。最近，使用BIS-BN环己烷（B2N2C2H12）合成了六角形石墨烯样硼 - 碳氮（H-BCN）单层作为前体分子。在本文中，我们通过使用密度功能理论计算，研究了这种新型BCN材料的电子和结构特性。这些空缺端结构的稳定性是通过凝聚力计算验证的。结果表明，碳原子的空缺极大地扭曲了晶格，导致其平面性和键重建。单原子空缺引起了平坦的Midgap状态的出现。这些缺陷的附近发生了很大的电荷定位。仅针对硼胶囊情况观察到自发磁化，磁偶极矩约为0.87 mu_b。我们的计算预测，直接电子带隙值约为1.14 eV，这与实验符号非常吻合。重要的是，该带隙值介于无间隙石墨烯和绝缘H-BN之间。
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 mu_B. Our calculations predicted a direct electronic bandgap value of about 1.14 eV, which is in good agreement with the experimental one. Importantly, this bandgap value is intermediate between gapless graphene and insulating h-BN.
