Phosphorene as a promising anode material for (Li/Na/Mg)-ion batteries: A first-principle study

The increasing interest in future energy storage technologies has generated the urgent need for alternative rechargeable batteries. Density functional theory calculations (DFT), including van der Waals interactions, have been carried out in order to evaluate the prospects of a novel 2D material named phosphorene as an anode material for Li, Na and Mg-ion batteries. We determined the binding energies and diffusion barriers on a phosphorene monolayer. Our results show that at low coverage, the adatoms bind strongly on phosphorene with a significant charge transfer. After lithiation of phosphorene, a semiconductor-to-conductor transition is observed. We also found that a single adatom diffuses more easily along the open channel (zigzag direction)than across channels (armchair direction). For example, our result for the diffusion of Na on phosphorene shows a low diffusion barrier value of 0.04 eV along the zigzag direction against 0.30 eV along the armchair direction. The findings of our study suggest that phosphorene could make a good candidate as an anode material for different rechargeable batteries. •All three atoms (Li, Na and Mg) can be stably adsorbed on phosphorene.•A single Li, Mg and Na ions diffuses more easily along the open channel.•The structural anisotropy in phosphorene highly affects the diffusion of Li, Na and Mg.