Two-dimensional C₃N has attracted various attention owing to its excellent electrical and mechanical properties. However, a critical issue is that the trap of Li, introduced by the vacancy defect during experimental preparation, will weaken the performance of the batteries. In this work, atom-doped regulation is proposed to repair the vacancy and further improve the performance of pristine C₃N. The calculated formation energy indicates that C and B atoms are more favorable to appear as compared to other atoms such as Si, P, and N atom. Moreover, the Li ionic conductivity and the binding energy of Li on doped C₃N are greatly improved compared to pristine C₃N without the sacrifice of mechanical properties, and migration capability. These studies could provide theoretical guidance for the realization of high-performance C₃N anode materials.

二维C ₃ N由于其优异的电学和机械性能而引起了各种关注。然而，一个关键问题是在实验准备过程中由空位缺陷引入的锂陷阱会削弱电池的性能。在这项工作中，提出了原子掺杂调节来修复空位并进一步提高原始 C ₃ N的性能。计算的形成能表明，与其他原子如 Si、P 相比，C 和 B 原子更容易出现, 和 N 原子。此外，与原始 C ₃相比，Li 离子电导率和 Li 在掺杂 C ₃ N上的结合能大大提高N 不牺牲机械性能和迁移能力。这些研究可为高性能C ₃ N负极材料的实现提供理论指导。