Resolving the conductivity puzzle of halogen-doped Li 7 P 3 S 11 solid electrolyte: atomistic insights from Li and polyhedral dynamics

Key Points

• The central aim is to explore the factors affecting ionic conductivity in halogen-doped Li7P3S11 solid electrolytes.
• Analyzed the ionic conductivity of Li7P3S11 with halogen doping.
• Utilized atomistic simulations to investigate lithium ion and polyhedral dynamics.
• Compared conductivity improvements across different halogen dopants.
• Halogen doping significantly enhances the ionic conductivity of Li7P3S11.
• The study identifies specific structural changes contributing to improved ion transport.
• Results indicate optimal halogen types for maximizing conductivity.