High-Throughput Computational Screening of Sodium Niobates as All-Solid-State Battery Electrolytes

High Resolution Image Download MS PowerPoint Slide The growing global demand for lithium, coupled with its limited availability and rising costs, underscores the urgent need for alternative energy storage solutions. Sodium-based all-solid-state batteries (Na-ASSBs) offer a promising pathway due to sodium's abundance, cost-effectiveness, and favorable electrochemical properties. Among potential materials for Na-ASSBs, niobium (Nb)-based oxides, particularly sodium-niobate-oxides (Na−Nb−O), emerge as compelling candidates due to their intrinsic structural stability, wide electrochemical windows, and potential for fast ion transport. In this study, we employ first-principles density functional theory-based crystal structure prediction techniques to explore the compositional landscape of Na−Nb−O ternary compounds. Over 27,000 hypothetical structures were generated and screened based on their thermodynamic stability, and low-lying structures were further screened for dynamic stability, electronic properties, mechanical stability, and ionic conductivity. This high-throughput computational investigation identified a promising Na−Nb−O stoichiometry with desirable properties for solid-state electrolyte (SSE) applications.