Theoretical Prediction of Anode Materials in Li-Ion Batteries on Layered Black and Blue Phosphorus

Black phosphorus (P) has been considered as a promising candidate for anodes due to its ability to absorb a large amount of Li atoms. Unfortunately, lithiation of bulk black P induces huge structural deformation, which limits its application. Here, on the basis of the density functional theory calculation, we predict that the newly found two-dimensional (2D) black and blue P are good electrodes for high-capacity lithium-ion batteries. Our theoretical calculations indicate that, in contrast to bulk black P, the monolayer and double-layer black and blue P can maintain their layered structures during lithiation and delithiation cycles. Moreover, it is found that Li diffusion on the surfaces of black and blue P has relatively low energy barriers (<0.4 eV), and the single-layer blue P and double-layer black and blue P possess high charge capacities.