Interface engineered Silicene/C3N multilayered heterostructure as a high-performance anode for Li-ion batteries

The anode material plays a crucial role in lithium-ion batteries (LiB), which significantly influence the overall functionality, energy storage capacity, cycle stability, and rate performance. Here, we propose Silicene/C 3 N-based bulk heterostructures as a promising anode material for next-generation high-performance LIBs, using First-Principles calculations. Initially, Silicene/C 3 N and Silicene/BL-C 3 N multilayered heterostructures were modelled by considering different stacking arrangements and stability analysis. The materials showed superior electrochemical characteristics during the cyclic process with volume expansion of 16.1% (Silicene/C 3 N) and 20.7% (Silicene/BL-C 3 N) during lithiation. Negative formation energies, and moderate open circuit voltage is found for both the studied materials. Both materials possess high theoretical capacity of 546 mAh/g and 413 mAh/g, with very low migration barrier, facilitating fast Li ion migration. The interplay between п-electrons originating from p z states enhances charge transport and Li-ion kinetics via push pull mechanism, thereby improving the electrochemical performance of the Silicene/C 3 N heterostructure. Thus, our results demonstrate that Silicene/C 3 N can be employed as a stable and efficient anode material in future LIBs offering high storage capacity and efficient Li-ion diffusivity.