We perform density functional calculations to determine the effects of simultaneous doping with carbon (C) and boron (B) on the electronic properties of nitrogene. Our procedure substitutionally incorporates the two dopants into the nitrogen monolayer. We analyze the relative position between dopants by considering different configurations. Band structure, density of states, band gaps, magnetic stability energies (energy difference between states with total magnetization with spin S=1 and S=0), and energetic stability were examined. The codoped structures exhibit a spin−dependent band gap with a strength of 1.04–2.68 eV, which is reduced compared to that in nitrogene (3.80 eV). The B-C codoped nitrogene incorporated ferromagnetism with well-localized flat bands around the Fermi level. A spin−polarized ground state was exhibited by the systems with a total magnetization of S=1, in which magnetic moments were localized mainly at the C atom and its first neighbors. The systems displayed an antiferromagnetic ordering when the total spin was fixed to S=0. The valence band maximum (VBM) was dominated by spin−up, while the conduction band minimum (CBM) was dominated by spin−down. Dopants placed as second neighbors in the nitrogene structures exhibited the most prominent band gap and magnetic stability.

中文翻译：

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二维氮结构中的硼和碳：异质掺杂、掺杂和化学功能化

我们进行密度泛函计算，以确定同时掺杂碳 (C) 和硼 (B) 对氮电子特性的影响。我们的程序将两种掺杂剂替代地合并到氮单层中。我们通过考虑不同的配置来分析掺杂剂之间的相对位置。检查了能带结构、态密度、带隙、磁稳定能（自旋 S=1 和 S=0 的总磁化状态之间的能量差）和能量稳定性。共掺杂结构表现出自旋相关带隙，强度为 1.04-2.68 eV，与氮 (3.80 eV) 相比有所降低。 BC共掺杂氮将铁磁性与费米能级周围定位良好的平带结合在一起。总磁化强度为S=1的系统表现出自旋极化基态，其中磁矩主要集中在C原子及其第一邻居处。当总自旋固定为 S=0 时，系统显示出反铁磁有序性。价带最大值（VBM）由自旋向上主导，而导带最小值（CBM）由自旋向下主导。作为氮结构中第二邻居的掺杂剂表现出最突出的带隙和磁稳定性。