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We systematically evaluate the prospects of a novel 2D nanomaterial,phosphorene, as anode for Na-ion batteries. Using first-principlescalculations, we determine the Na adsorption energy, specific capacity and Nadiffusion barriers on monolayer phosphorene. We examine the main trends inelectronic structure and mechanical properties as a function of Naconcentration. We find favorable Na-phosphorene interaction with theoreticalcapacity, exceeding those of alternative monolayer anodes for Na-ion batteries.We find that Na-phosphorene undergoes semiconductor-metal transition at high Naconcentration. Our results show that Na diffusion on phosphorene is fast andanisotropic with the energy barrier of only 0.04 eV. Owing to the highcapacity, good stability, excellent electrical conductivity and high Namobility, monolayer phosphorene is a very promising anode material for Na-ionbatteries. The calculated performance in terms of specific capacity anddiffusion barrier is compared to other layered 2D electrode materials, such asgraphene, MoS2, polysilane, etc.

Evaluation of Phosphorene as Anode Material for Na-ion Batteries from First Principles