Exploring B₂C as Promising Anode Material for Calcium Ion Battery: DFT-D and AIMD Studies

The growing interest in calcium ion batteries (CIBs) as promising alternatives to lithium-ion batteries (LIBs) is driven by plethora and affordability of calcium (Ca) resources. However, identifying suitable electrode materials is still a major challenge. This research explores the viability of using single layer B₂C to serve as an anode for CIBs by exploring its electronic, thermal, structural, and migratory properties using first-principles computations. Our findings confirm that B₂C monolayer offers promising properties, including high Ca storage capacity of 1593.9 mAh/g, low Ca migration barrier of 0.14 eV, excellent thermal stability, and an appropriate open-circuit voltage (OCV). In addition, the metallicity and structural stability is retained during the entire calcination process. Furthermore, B₂C system exhibits satisfactory wettability toward various electrolytes. According to these results, B₂C monolayer possess substantial promise as an excellent anode material for CIBs, presenting fresh prospects in advancing sustainable and efficient energy storage technologies.