Optimizing Alkali Ionic Conductivity in Superionic Conductor Solid Electrolytes

Abstract

The facile conduction of alkali ions in a crystal is of crucial importance in rechargeable alkali-ion batteries, particularly in all-solid-state architectures due to the longer diffusion length scales in the alkali superionic conductor solid electrolyte. Poor alkali transport in any part of the battery – electrode, electrolyte or the interfaces between them – leads to reductions in rate capability, practical capacity and cyclability. In this talk, I will present recent insights from integrated first principles and experimental studies into doping strategies to control levers such as alkali concentration, migration barriers, and percolation probability to enhance conductivity. A key focus will be on the tight integration of first principles computations with experiments, especially how theory can provide quantifiable insights that accelerate materials development. The materials chemistry covered in this talk includes both well-known superionic conductors such as alkali thiophosphates and NASICONs, as well as novel materials predicted by high-throughput screening.