Theoretical Prediction of Phosphorene and Nanoribbons As Fast-Charging Li Ion Battery Anode Materials

Ideal Li-ion battery materials should have a low diffusion barrier, which can realize fast charging/discharging. Here, density function theory (DFT) computations were performed to investigate the possibility of phosphorene and its nanoribbons as anode materials for Li-ion battery. Both phosphorene and its nanoribbons are direct band gap semiconductors, and show semiconductor-to-metal transition upon lithiation with significant charge transfer. Importantly, the computed energy barrier of Li diffuses on phosphorene monolayer along zigzag direction is only 0.09 eV, which indicates the possibility of ultrafast charging/discharging. Furthermore, the fast Li ion mobility is robust and well kept in phosphorene nanoribbons. The ultrahigh Li-ion mobility well distinguishes phosphorene from other typical two-dimensional (2D) materials, such as graphene and MoS2, and makes phosphorene a promising anode material for Li ion batteries.