Speaker
Description
While Ni-rich layered cathode materials like are highly sought after for next-generation lithium-ion batteries due to their high capacity and cost-effectiveness, their inherent structural instability remains a significant barrier to practical application. To address this, the present work systematically investigates the impact of fluorine doping on the phase stability and electronic properties of using a cluster expansion approach. This model, validated by a low cross-validation score of less than 5 meV/atom, predicts 18 new configurations, five of which lie on the binary ground-state convex hull. Among these, was identified as the most stable configuration, though formation energy analysis suggests that even lower fluorine concentrations, such as, are sufficient to enhance thermodynamic stability.
Beyond thermodynamics, the introduction of fluorine significantly improves the material's mechanical integrity, as evidenced by increased bulk, shear, and Young’s moduli compared to the pristine structure. Furthermore, density of states calculations reveals a narrowed bandgap upon doping, which implies a boost in electronic conductivity. Collectively, these findings highlight fluorine substitution as an effective strategy for stabilizing and optimizing the performance of Ni-rich cathodes.
Keywords: Lithium-ion batteries, Fluorine doping, surface free energy, Cluster expansion,
| Apply for student award at which level: | PhD |
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| Consent on use of personal information: Abstract Submission | Yes, I ACCEPT |