First-principles calculations of hexagonal boron nitride as an electrode material for zinc-ion batteries

The identification of appropriate anode materials is crucial for the commercial advancement of zinc-ion batteries. This research investigates the efficacy of hexagonal boron nitride (h-BN) monolayers as electrode materials for zinc-ion batteries through first-principles computational methods. The electronic properties of h-BN were modified utilising strain techniques. The findings demonstrate that strain can significantly improve the electronic conductivity of h-BN. The calculated diffusion barriers for zinc along the H-T1-H and H-T2-H pathways are 0.041 and 0.024 eV, respectively. Furthermore, a relatively low average open-circuit voltage of 0.371 V was recorded. Notably, the zinc storage capacity of h-BN is estimated to be as high as 2061.613 mAh/g. These results indicate that h-BN possesses the potential to serve as an electrode material with outstanding properties and considerable prospects for development in the field of zinc-ion batteries.