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Ligaos Is A Fast Li-Ion Conductor: A First-Principles Prediction, Xueling Lei, Wenjun Wu, Bo Xu, Chuying Ouyang, Kevin Huang

Faculty Publications

Solid Li-ion conducting electrolytes are highly sought for all solid-state Li-batteries, which are considered the next-generation safe batteries. Here a systematic computational study on the intrinsic transport properties of lithium gallium oxysulfide, LiGaOS (S. G. Pmc21), as a potential solid-state Li-ion electrolyte have been reported. The phonon dispersion spectrum analysis indicates that LiGaOS crystal structure is dynamically stable. The energy band structure and density of states calculations suggest that LiGaOS is an insulator with a wide indirect band gap of ∼5.44 eV. The CI-NEB calculations reveal that the “kick-off” collective migration via Li-interstitials is the dominant conduction mechanism …