Hexagonal Boron Nitride/Blue Phosphorene Heterostructure as a Promising Anode Material for Li/Na-Ion Batteries

Blue phosphorene (blue-P), an allotrope of black phosphorene, is prone to oxidize under ambient conditions, which significantly hinders its incorporation in anode for Li/Na ion batteries (LIBs/NIBs). Combining blue-P and hexagonal boron nitride (h-BN) together to construct h-BN/blue-P heterostructure (BN/P) can break the limitation of the restricted properties of blue-P. By means of first-principles computations, we explored the potential of using BN/P as anode material for LIBs/NIBs. Our computations show that the adsorption energies of Li/Na in BN/P are stronger than those in blue-P. Interestingly, although Li has similar chemical properties to Na, their the most energetically favorable sites on BN/P are different. Li prefers to insert into the interlayer of BN/P while Na prefers to absorb on the blue-P surface of BN/P. Furthermore, BN/P can achieve high theoretical specific capacities 801 and 541 mAh/g and low diffusion barriers 0.08 and 0.07 eV for LIBs and NIBs, respectively. All these characteristics suggest that the BN/P could be an ideal candidate used as promising anode material for high-performance LIBs/NIBs.