Metallic mono‐layered C4N as a potential anode material for Na‐ion batteries: A first‐principles investigation

Abstract First‐principles calculations based on density functional theory were used to study the adsorption behaviors of Na on metallic mono‐layered C 4 N as electrode materials for Na‐ion batteries. The adsorption energy of Na atom was calculated to be 2.05 eV, which is much higher than Na bulk cohesive energy and sufficiently ensure stability and safety. It is worth noting that the Dirac‐type band structure of mono‐layered C 4 N has a ultrahigh capacity of 1945.89 mAh/g for Na‐ion batteries anode in theory. Remarkably, 2D C 4 N has a low diffusion barrier 0.071 and 0.075 eV for path I and path II, respectively. The average open circuit voltage is 1.383 eV when nine Na ions adsorbed on one side of mono‐layered C 4 N. All the excellent properties show that the mono‐layered C 4 N will be a potential development of anode materials for Na‐ion batteries.