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

In this research, a two-dimensional (2D) substance C3N 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 C3N monolayer preserves its metallic properties. The C3N monolayer then displays negative values of adsorption energy for the lithium-ion. Based on the calculations results, the maximum capacity of C3N 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 C3N monolayer, thus demonstrating its high ability for rapid charge/discharge processes. Eventually, we show that the C3N monolayer possesses a mean open-circuit voltage (OCV) for lithium-ion which is about 0.64 V. Based on these OCV values, the C3N monolayer can be used as desirable 2D materials anode for efficient LIBs.