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<p>We employ density functional theory (DFT) to investigate how Stone–Wales (SW) defects modulate the electronic and electrochemical properties of two-dimensional silicon carbide (SiC) monolayer for sodium (Na)-, potassium (K)-, and magnesium (Mg)-ion batteries. The SW-SiC structure is energetically feasible and dynamically stable, with defect formation reducing the bandgap by ~ 70% and enhancing electronic conductivity. Compared to pristine SiC, SW-SiC exhibits stronger adsorption for Na (− 0.89&#xa0;eV) and K (− 1.52&#xa0;eV) with pronounced charge transfer at the adatom–substrate interface. Theoretical capacities of 300 and 600&#xa0;mAh g⁻<sup>1</sup> for Na and K, respectively, are achieved, along with low diffusion barriers (0.88&#xa0;eV for Na, 0.54&#xa0;eV for K) and favorable open-circuit voltages (0.44&#xa0;V, 0.70&#xa0;V). Minimal structural distortion upon ion insertion confirms structural stability. These results elucidate the defect–property interplay in 2D SiC and establish SW defect engineering as a viable approach for optimizing condensed-phase anode materials beyond lithium systems.</p>

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Tuning the electronic and electrochemical properties of 2D SiC by defect insertion for next-generation metal-ion battery anodes: first principles prediction

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2026年3月14日

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  • Nura Ibrahim,
  • Lawal Mohammed,
  • Sadiq Umar,
  • Hazem Abdelsalam

摘要

We employ density functional theory (DFT) to investigate how Stone–Wales (SW) defects modulate the electronic and electrochemical properties of two-dimensional silicon carbide (SiC) monolayer for sodium (Na)-, potassium (K)-, and magnesium (Mg)-ion batteries. The SW-SiC structure is energetically feasible and dynamically stable, with defect formation reducing the bandgap by ~ 70% and enhancing electronic conductivity. Compared to pristine SiC, SW-SiC exhibits stronger adsorption for Na (− 0.89 eV) and K (− 1.52 eV) with pronounced charge transfer at the adatom–substrate interface. Theoretical capacities of 300 and 600 mAh g⁻1 for Na and K, respectively, are achieved, along with low diffusion barriers (0.88 eV for Na, 0.54 eV for K) and favorable open-circuit voltages (0.44 V, 0.70 V). Minimal structural distortion upon ion insertion confirms structural stability. These results elucidate the defect–property interplay in 2D SiC and establish SW defect engineering as a viable approach for optimizing condensed-phase anode materials beyond lithium systems.