Phosphorene as a promising anode material for lithium-ion batteries: A first-principle study

Density functional theory calculations (DFT), including van der Waals interactions, have been carried out to evaluate the prospects of a novel 2D nanomaterial, phosphorene as a promising anode material for Li-ion batteries. We determined adsorption energies and diffusion barriers on different paths of a single layer phosphorene. Our results showed that at low coverage, Li binds strongly with phosphorene with a significant charge transfer. After lithiation of phosphorene, a semiconductor-to-conductor transition is observed. We also found that a single Li-ion diffuses more easily along the open channel (a barrier of 90 meV) against a high barrier (close to 0.5 eV) across channels. In addition, the average voltage of the Li intercalation is estimated to be 4.4 V, suitable for high charging voltage applications in LIBs. Our investigation suggests that phosphorene could make a competitive candidate for battery applications as an anode material compared to other classical materials such as graphite.