Pristine and defective 2D SiCN substrates as anode materials for sodium-ion batteries

Exploring more high-performance anode materials for sodium-ion batteries (SIBs) can smoothly help to build a more sustainable, cleaner, and reliable energy system. This study systematically investigates the potential of 2D pristine SiCN (p-SiCN) and defective (d-SiCN) substrate as candidate materials for SIBs anodes using first-principles computational method. The computational results reveal that the p-SiCN possesses excellent thermal stability and structural cyclical performance, good conductivity, high theoretical specific capacity (1486 mAh·g−1), low diffusion barrier (0.177 eV), and appropriate open-circuit voltage (0.340 V), which allows the p-SiCN substrate more suitable as a potential anode material for SIBs. Furthermore, by investigating the effects of intentionally designed defects on p-SiCN, it is observed that the adsorption energy and diffusion barrier of the Na atom on the d-SiCN substrate increase. Our work demonstrates that investigating the effect of defects on p-SiCN can better explore the properties of anode materials, thus further optimizing the battery performances.