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

Nabil Khossossi, Vivekanand Shukla, Younes Benhouria, Ismail Essaoudi, Abdelmajid Ainane, Rajeev Ahuja*, Ganguli Babu, Pulickel M. Ajayan

*Corresponding author for this work

Research output: Contribution to journalArticleScientificpeer-review

16 Citations (Scopus)

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+.

Original languageEnglish
Article number2000023
JournalAdvanced Theory and Simulations
Volume3
Issue number8
DOIs
Publication statusPublished - 2020
Externally publishedYes

Keywords

  • 2D materials
  • energy storage
  • Na-ion batteries
  • polymorph monolayers

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