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 CrSi2N4 monolayer as anode material for LIBs and sodium-ion batteries by first-principles density functional theory calculations. It was found that CrSi2N4 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 CrSi2N4 in sodium-ion batteries. This work suggests a promising candidate anode material for sodium-ion batteries.
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