Unveiling the potential of 2D BSi5 monolayer as a novel anode material for Li/Na/K/Ca ions batteries

In an attempt to meet the increasing requirements of high-performance metal ion batteries with enhanced energy density, safety, and service life, this study evaluates BSi 5 ’s potential as an advanced anode through first-principles simulations. The results of this study on the high performance of BSi 5 adapted for anode batteries show high theoretical specific capacities (Li:2126 mAh/g, Na:2126 mAh/g, K:532 mAh/g and Ca:532 mAh/g), and the saturated adsorption configurations still maintain good thermodynamic stability and low volume expansion. The diffusion barriers of Li, Na, K, and Ca are further evaluated to be 0.368 eV, 0.245 eV, 0.169 eV, and 0.375 eV, respectively, which are all below 0.5 eV, suggesting high charge/discharge rates. Moreover, for the modulation of the material properties in terms of the strain involved, a reference of the variation of the adsorption energy of BSi 5 adsorbed Li, Na, K, and Ca atoms is also provided, predicting the potential to achieve higher theoretical specific capacity. This research establishes a conceptual framework for developing high-performance anode materials, demonstrating the significant potential of 2D BSi 5 in next-generation rechargeable battery systems. With its high capacity, low open circuit voltage, low volume expansion, and low diffusion barrier, BSi 5 shows great promise as a potential anode material for LIBs, SIBs, KIBs, and CIBs. • The higher capacity of BSi 5 indicates its significant potential as a promising anode for Li/Na/K/Ca - ion batteries. • The lower diffusion barrier of BSi 5 exhibits fast charging and discharging rates for BSi5. • Suitable open-circuit voltage range for BSi 5 helps prevent metal dendrite growth, thus avoiding shorts and risks. • BSi5's small volume expansion and high cycling stability in charge/discharge cycles make it idea for advance batteries.