Fr01G-3
Â÷¼¼´ë MIEC ¼ÒÀç °³¹ßÀ» À§ÇÑ ±¸Á¶ ±â¹Ý ´Ù´Ü°è ½ºÅ©¸®´×
±è¹Î¼±(¿¬¼¼´ëÇб³), ±èÀç½Â, ¼­µ¿È­(Çѱ¹°úÇбâ¼ú¿ø), ¹Î°æ¹Î(¿¬¼¼´ëÇб³)
Mixed ionic–electronic conductors (MIECs) are promising materials for next-generation electrochemical systems because they can simultaneously provide ionic and electronic transport, thereby mitigating limitations of conventional solid electrolytes and cathodes. To systematically discover such materials, we developed a structure-guided multi-stage screening framework applied to sulfide A–M–S compounds collected from the Materials Project. Starting from 442 candidates, sequential filters were applied: compositional and physical criteria, transition-metal polyhedral normality, A-site percolation connectivity and hop-distance fitness, and thermodynamic stability (Ehull ¡Â 0.15 eV/atom). Redundancy removal yielded 13 prototype frameworks that satisfy both ionic and electronic transport prerequisites while retaining synthesizability. Scoring across five criteria further prioritized candidates for experimental validation. This work establishes a generalized, structure-based methodology that moves beyond simple energy or band-gap descriptors, offering a scalable foundation for designing doped and defect-engineered MIECs. The framework is expected to accelerate development of cathode and electrolyte-additive materials for all-solid-state batteries.
Keywords : È¥ÇÕ À̿–ÀüÀÚ ÀüµµÃ¼ (Mixed Ionic–Electronic Conductor, MIEC), ±¸Á¶ ±â¹Ý ½ºÅ©¸®´× (Structure-Driven Screening), Ȳȭ¹°°è È­ÇÕ¹° (Sulfide Compounds), °è»ê ¼ÒÀç °úÇÐ (Computational Materials Science)
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