Speaker
Description
Abstract:
Solid-state electrolytes face critical challenges in achieving sufficient ionic conductivity and structural stability for practical battery applications. NASICON-type LiTi₂(PO₄)₃ (LTP) offers a promising framework due to its 3D ion diffusion channels and thermal stability, but its bulk conductivity remains limited by restricted Li⁺ migration pathways. Anion doping presents a strategic solution by modifying the host structure’s chemical environment while preserving its NASICON framework. This study employs density functional theory (DFT) calculations to investigate how anion substitution (PO₄³⁻ → Xⁿ⁻) alters LTP’s bulk properties. The results demonstrate that larger anions induce structural expansion, reducing Li⁺ migration barriers by 30–40% while maintaining mechanical integrity. The r²SCAN functional reveals enhanced bond strength and formation energy compared to GGA-PBE, with C₁₁/C₂₂ stiffness values confirming structural robustness. Electronic structure analysis shows preserved semiconductor behaviour (bandgap Eg = 2.504 eV) after doping. These findings establish anion doping as a viable approach to improve LTP’s bulk transport properties while retaining its intrinsic advantages. The study provides insights for advancing the development of high-performance solid electrolytes.
Keywords: solid electrolyte, NaSICON-type, anion doping.
| Apply for student award at which level: | MSc |
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| Consent on use of personal information: Abstract Submission | Yes, I ACCEPT |
