Publication date: 15th December 2025
Lithium-rich antiperovskites have emerged as a promising class of solid electrolytes due to their high lithium content, structural tunability, and potential for fast ion transport. This presentation examines how defect chemistry, lattice topology, and anion sublattice dynamics collectively govern lithium mobility in antiperovskite materials. Using a combination of first-principles modeling and data-driven analysis, we identify dominant transport pathways and quantify the role of vacancies, rotational disorder, and low-dimensional conduction motifs in enabling superionic behavior. These insights are distilled into simple design rules for engineering antiperovskites with enhanced ionic conductivity and improved thermodynamic stability. Building on this mechanistic understanding, the talk further introduces a high-throughput computational framework for identifying chemically stable interlayers for halide solid electrolytes, aimed at mitigating interfacial reactivity with electrodes. By screening candidate interlayer materials across thermodynamic and electrochemical stability metrics, we establish transferable criteria for interphase selection. Together, these efforts link crystal chemistry, ion transport, and interfacial stability, providing a predictive framework for the rational design of solid electrolytes and interlayers for durable solid-state battery architectures.
