The demand for secondary batteries is increasing rapidly with the popularization of electric vehicles and the expansion of wireless electronic devices. However, the most widely used lithium-ion batteries are subject to frequent fire incidents, limiting market growth. To avoid flammability, solid electrolyte-based systems are gaining attention for next-generation lithium-ion batteries. However, challenges such as limitations in ionic conductivity and high manufacturing costs require further research and development. In this study, we aim to identify a new nitrogen-based solid electrolyte material that has not yet been widely explored. We propose a methodology for selecting the final material through high-throughput screening (HTS), detailing the methods used for material selection and performance evaluation. In addition, we present ab initio molecular dynamics (AIMD) calculations and results for nitrogen-substituted materials with carbon and oxygen replacements, including Arrhenius plots, activation energy, and the predicted conductivity at 300K for the material with the highest Li-ion conductivity. While the performance does not yet surpass the ionic conductivity and activity of conventional solid-state electrolytes, our results provide a systematic framework for exploring and screening new solid electrolyte materials. This methodology can also be applied to the exploration of different battery materials and is expected to contribute significantly to the innovation of next-generation energy storage technologies.

All-solid-state lithium batteries (ASSLBs) are receiving attention as a prospective next-generation secondary battery technology that can reduce the risk of commercial lithium-ion batteries by replacing flammable organic liquid electrolytes with non-flammable solid electrolytes. The practical application of ASSLBs requires developing robust solid electrolytes that possess ionic conductivity at room temperature on a par with that of organic liquids. These solid electrolytes must also be thermally and chemically stable, as well as compatible with electrode materials. Inorganic solid electrolytes, including oxide and sulfide-based compounds, are being studied as promising future candidates for ASSLBs due to their higher ionic conductivity and thermal stability than polymer electrolytes. Here, we present the challenges currently facing the development of oxide and sulfide-based solid electrolytes, as well as the research efforts underway aiming to resolve these challenges.