Tetragonal BN monolayer: A high-performance anode material for lithium-ion batteries

Searching for high-performance anode materials with fast charge-discharge rates, high specific capacity, low open circuit voltages, and good reversibility has attracted much attention over the past few decades. Herein, based on first-principles calculations, the performance of t-BN monolayer as an anode material for Li-ion batteries is investigated. The excellent stretchability of t-BN monolayer makes it good reversibility in the case of volume expansion caused by full adsorption. Additionally, t-BN monolayer with Li-adsorbed possesses metallic behavior, indicating excellent electrical conductivity. Furthermore, t-BN monolayer exhibits well-balanced performances with a low diffusion energy barrier (0.35 eV), a high specific capacity (1620 mA h g−1), an appropriate average open-circuit voltage (0.49 V), and small lattice constants change (2.5%). Finally, solvent effects are considered. The adsorption of Li-ions becomes more stable as dielectric constant of the solvent increases. Based on the above excellent properties, we speculate that t-BN monolayer can act as a promising anode material for LIBs.