Substitutional doping effect of C3N anode material: A first principles calculations study

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.