Theoretical prediction of two-dimensional CrSi2N4 as a potential anode material for Na-ion batteries

Abstract Efficient anode materials are critical for high-performance rechargeable lithium-ion batteries (LIBs) and sodium-ion batteries. This paper systematically investigates the potential of the CrSi 2 N 4 monolayer as anode material for LIBs and sodium-ion batteries by first-principles density functional theory calculations. It was found that CrSi 2 N 4 exhibits outstanding performance in sodium-ion batteries, with a low diffusion energy barrier of 0.10 eV and a high theoretical specific capacity of 490 mAh g −1 . Meanwhile, the average open circuit voltage is 0.47 V, comparable to the typical anode materials. In addition, a small lattice constant change of 0.3%–3.1% ensures the cycling stability of CrSi 2 N 4 in sodium-ion batteries. This work suggests a promising candidate anode material for sodium-ion batteries.