Can the BeP2 monolayers be used as anode materials in Ca-ion batteries? justification by DFT study

One of the efficient methods for boosting the energy density of modern metal-ion batteries is finding electrode materials with high performance. Before and following the adhesion of metal ions, a BeP2 monolayer (BeP2ML) has intrinsic metallicity and high conductance. The first-principles DFT computations demonstrate that BeP2ML is one of the encouraging electrode materials for Ca-ion batteries (CIBs). Furthermore, the theoretical capacity of a fully Ca phase Ca2BeP2 for BeP2ML was high (629 mA h g-1) having an additional calcium ion layer, which outperformed other two-dimensional ones reported in the literature. Additionally, after the full adhesion of metal ions, BeP2ML exhibited a surprisingly low open circuit voltage and diffusion barrier (0.24 V). The present piece of research can provide insights into exploring new BeP2ML-type electrode materials for CIBs.