ArticleScientific reports2026
Tuning the electronic and electrochemical properties of 2D SiC by defect insertion for next-generation metal-ion battery anodes: first principles prediction.
Article in Scientific reports, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
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⁻
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