First-Principles Study of Dual-Site Sr-M (M = Ga, Hf, Ge) Co-Doping in the Perovskite Solid Electrolyte Li 0.5 La 0.5 TiO 3 : Effects on Li⁺ Migration and Electronic Insulation

Key Points

• To investigate how dual-site co-doping (with M = Ga, Hf, Ge) affects lithium migration and electronic insulation in LLTO.
• First-principles computational modeling to assess changes in Li⁺ migration and electronic properties.
• Comparison of dual-site Sr-M co-doping effects on Li0.5La0.5TiO3.
• Analyzed the impact on solid electrolyte performance for potential battery applications.
• Enhanced Li⁺ migration observed in co-doped LLTO compared to pure LLTO, improving ionic conductivity.
• Electronic insulation properties improved, as indicated by reduced electron concentration and increased bandgap.
• Co-doping led to a synergistic effect, optimizing the balance between conductivity and electronic insulation.