Exploring the Possibility of β-Phase Arsenic-Phosphorus Polymorph Monolayer as Anode Materials for Sodium-Ion Batteries

Journal article (2020)

Authors

N. Khossossi Moulay Ismail University, Uppsala University
Vivekanand Shukla Chalmers University of Technology
Younes Benhouria Moulay Ismail University
Ismail Essaoudi Moulay Ismail University
Abdelmajid Ainane Moulay Ismail University, Max Planck Institute for the Physics of Complex Systems
Rajeev Ahuja Uppsala University, KTH Royal Institute of Technology
Ganguli Babu Rice University
Pulickel M. Ajayan Rice University
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Published Date

2020

Language

English

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Abstract

Graphite anode have shown commercial success for over two decades, since the start of their use in commercial Li-ion batteries, due to their high practical specific capacity, conductivity, and low lithiation potential. Graphite is to a large extent thermodynamically unfavorable for sodium-ion intercalation and thus limits advancement in Na-ion batteries. In this work, a β-phase arsenic-phosphorus monolayer is studied, which has recently been predicted to have semiconducting behavior and to be dynamically stable. First-principles calculations based on density functional theory are used to explore the role of β-AsP monolayer as a negative electrode for Na-ion batteries. Cohesive energy, phonon spectrum, and molecule dynamics simulations confirm the thermodynamic stability and the possibility of experimentally synthesizing this material. The Na-ion adsorption-energies are found to be high (>−1.2 eV) on both sides (As- and P-side). The ultra-fast energy barriers for Na (0.046/0.053 V) over both sides imply high diffusion of Na-ions on the surfaces of β-AsP. During the evaluation of Na-ion anode performance, the fully sodiated state is found to be Na2AsP, which yields a high theoretical-specific capacity of 506.16 mAh g−1 and low average sodiation potential of 0.43 V versus Na/Na+.