Engineering Anodic Materials for Metal-Ion Batteries with Conducting Polymer Functionalized Boron Nitride Nanocages: A DFT Perspective

Fabricating anodic materials with low diffusion barriers and optimal cell voltage is essential for enhancing the efficiency of secondary batteries. This study investigates the impact of various conducting polymers, namely polyacetylene (PA), poly-para-phenylene (PPPh), polypyrrole (PP), and polythiophene (PT), on the electronic features and anodic efficiency of the fullerene-like B₁₂N₁₂ nanocages. Density functional theory (DFT) calculations were conducted to evaluate the stability of the designed structures as prospective anodic materials for lithium and sodium ion batteries. A reduction in the energy gaps of approximately 90% for PA, 42% for PPPh, 51% for PP, and 61% for PT was predicted. While the cell voltage of bare B₁₂N₁₂ nanocage was predicted to be 0.98 V for Li⁺ and 1.20 V for Na⁺ ions, functionalization with various conducting polymers led to a notable enhancement in cell voltages (up to 4.14 V for Li⁺ and 3.98 V for Na⁺ ions). The enhanced charge transfer of the functionalized nanocages could lead to higher efficiency with faster charging. Their compatibility with existing lithium-ion components supports seamless integration into current battery technologies. The outcome of this study emphasizes the impact of metal ion size and electronic density, along with the structural characteristics of the interfacing conducting polymer.