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.

Abstract
1. Introduction
2. Computational Methods
3. Results and Discussion
    3.1. High-throughput screening (HTS)
    3.2. Li+ diffusion behaviors of LiPN2 and LiSi2N3
    3.3. C and O atoms doping
    3.4. Li+ conductivity of O-doped materials
4. Conclusion
Acknowledgement
References
Author Information

• Jiyoon Yoon(Department of Nanoenergy Engineering, Pusan National University, Busan 46241, Republic of Korea)
• Un Hwan Lee(Department of Nanoenergy Engineering, Pusan National University, Busan 46241, Republic of Korea)
• Joonhee Kang(Department of Nanoenergy Engineering, Pusan National University, Busan 46241, Republic of Korea, Department of Nano Fusion Technology, Pusan National University, Busan 46241, Republic of Korea) Corresponding author
• Seonhye Park(Department of Nano Fusion Technology, Pusan National University, Busan 46241, Republic of Korea)
• Yewon Yang(Department of Nano Fusion Technology, Pusan National University, Busan 46241, Republic of Korea)