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First-Principles Insights into Li Storage and Ion Diffusion in B‑, P‑, and S‑Doped C2N Anodes.

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This study explores doping two-dimensional C2N monolayers for lithium-ion battery anodes. Doping enhances lithium storage and ion mobility, offering promising design strategies for advanced battery materials.

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Area of Science:

  • Materials Science
  • Electrochemistry
  • Computational Chemistry

Background:

  • Two-dimensional C2N monolayers show potential as anode materials for lithium-ion batteries.
  • Key properties include high nitrogen content, porosity, and tunable electronic characteristics.

Purpose of the Study:

  • To investigate the effects of Boron (B), Phosphorus (P), and Sulfur (S) doping on C2N monolayers.
  • To evaluate their suitability as anode materials for lithium-ion batteries through systematic computational analysis.

Main Methods:

  • First-principles density functional theory (DFT) calculations were employed.
  • Systematic investigation of B-, P-, and S-doped C2N monolayers at varying concentrations (2.78% and 5.56%).

Main Results:

  • Doping modifies electronic structure, closes band gaps, and improves lithium adsorption and structural stability.
  • S-doping facilitates fast Li diffusion (barrier ~0.36 eV) and B-doping shows high thermodynamic favorability (Ef = 1.36 eV).
  • Doping increases average open-circuit voltage (up to 2.93 V for P-doped C2N) and enhances rate capability, though high concentrations can cause diffusion anisotropy.

Conclusions:

  • Doping C2N monolayers offers a viable strategy to enhance lithium-ion battery anode performance.
  • Tailoring dopant type and concentration provides a pathway to optimize capacity, charging speed, and ion mobility for next-generation batteries.