Fluorinated boron nitride nanosheet as a high-performance electrode material for ion batteries via first-principles calculations

Developing promising two-dimensional (2D) electrode for ion battery with excellent performances has attracted extensive attention in recent years. Hexagonal boron nitride nanosheet (BNNS) is called “white graphene” due to it has an analogous structure to graphene. BNNS is semiconductor with a relatively large band gap, while it turns into a ferromagnetic half-metal via unilateral fluorination. In this paper, the electronic properties of F-BNNS and its potential application as an electrode material of lithium-ion (LIBs) and sodium ion batteries (SIBs) have been systematically studied via first-principles calculations. It demonstrates that F-BNNS not only exhibits a low diffusion energy barrier but also has a very high storage capacity. The diffusion barriers for Li (Na) diffusing along path I and path II are calculated to be 0.182(0.095) eV and 0.142(0.080) eV, respectively. The low diffusion barriers can guarantee a fast rate during charge/discharge process. Additionally, the storage capacities of F-BNNS are as high as 1244 and 597 mAh g−1 for LIBs and SIBs, which is much higher than that of graphite electrodes (372 mAh g−1). Overall, F-BNNS has promising alternative for an electrode material of LIBs and SIBs in future.