Elucidating and Optimizing I Occupation in Lithium Argyrodite Solid Electrolytes for Advanced All-Solid-State Li Metal Batteries.

ABSTRACT: Although iodine (I) doped Li₆PS₅Cl argyrodite sulfide electrolytes have attracted significant attention, a comprehensive understanding of how I^- occupancy influences ionic conductivity is still lacking. Herein, through ab initio molecular dynamics theoretical calculations, it was revealed that the incorporation of excess halogen at the sulfur site (4d) significantly accelerates the inter-cage jumps of Li⁺ with a low migration energy barrier of 0.28 eV, enhancing the ionic diffusion kinetics. Subsequently, iodine-rich Li_{6- x} PS_{5- x} ClI_x (0 ≤ x ≤ 0.2) electrolytes are successfully synthesized and deliver high ionic conductivity. Moreover, a stable Li/Li_6-

SUBMITTER: Huang Z 

PROVIDER: S-EPMC12561285 | biostudies-literature | 2025 Oct

REPOSITORIES: biostudies-literature