Trap effects on vacancy defect of C3N as anode material in Li-ion battery.

Graphical abstract Highlights • The ultrahigh stiffness, good conductivity and excellent Li migration capability of C 3 N. • The adsorption and diffusion mechanisms of Li in pristine and defect-containing C 3 N. • The trap effect in defect-containing C 3 N. Abstract Two-dimensional single-layer C 3 N has attracted extensive attentions currently owing to its excellent mechanical and electronic properties. In this work, as a potential anode material in lithium-ion battery, the pristine and defect-containing C 3 N are systematically studied base on first-principles calculations. The results show pristine C 3 N might has great potential in the application of lithium-ion batteries due to its excellent stiffness (Young's modulus is 364.33 N m−1), high storage capacity (1071.56 mA h g−1), good electronic conductivity (bandgap is 0.39 eV), and lithium migration capability (energy barrier is 0.27 eV). We further investigate the adsorption and diffusion mechanisms of lithium ion in C 3 N with and without vacancy defect and find out as an anode material, it is vital to control defects of C 3 N to improve the performance of lithium ion batteries. These studies could deepen the understanding of perfect and defect-containing two-dimensional materials and provide a guidance for the application of CN-based material in lithium-ion batteries. [ABSTRACT FROM AUTHOR]