Evolution the properties of C3N monolayer as anodes for lithium-ion batteries with density functional theory

In this research, a two-dimensional (2D) substance C 3 N is prophesied as a noteworthy anode for lithium-ion batteries (LIBs) via first-principles computational methods. Our investigation has shown that the adsorption of lithium ions at various sites on the surface of the C 3 N monolayer preserves its metallic properties. The C 3 N monolayer then displays negative values of adsorption energy for the lithium-ion. Based on the calculations results, the maximum capacity of C 3 N monolayer for the lithium-ion battery is 579.88 mAh g −1 , and this value is higher than other 2D materials. The barrier energy for the migration of the active ion Li-ion is about 0.0521 eV. This shows rapid diffusion on the surface of the C 3 N monolayer, thus demonstrating its high ability for rapid charge/discharge processes. Eventually, we show that the C 3 N monolayer possesses a mean open-circuit voltage (OCV) for lithium-ion which is about 0.64 V. Based on these OCV values, the C 3 N monolayer can be used as desirable 2D materials anode for efficient LIBs.