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- W4238178144 abstract "Several classes of materials, including thiophosphates, garnets, argyrodites, and anti-perovskites, have been considered as electrolytes for all-solid-state batteries. Native point defects and dopants play a critical role in impeding or facilitating fast ion conduction in these solid electrolytes. Despite its significance, comprehensive studies of the native defect chemistry of well-known solid electrolytes is currently lacking, in part due their compositional and structural complexity. Most of these solid-state electrolytes exhibit significant structural disorder, which requires careful consideration when modeling the point defect energetics. In this work, we model the native defect chemistry of a disordered solid electrolyte, Li<sub>10</sub>GeP<sub>2</sub>S<sub>12</sub> (LGPS), by uniquely combining ensemble statistics, accurate electronic structure, and modern first-principles defect calculations. We find that V<sub>Li</sub>, Li<sub>i</sub>, and P<sub>Ge</sub> are the dominant defects. From these calculations, we determine the statistics of defect energetics; formation energies of the dominant defects vary over ~140 meV. Combined with <i>ab initio</i> molecular dynamics simulations, we find that anti-sites P<sub>Ge</sub> promote Li ion conductivity, suggesting LGPS growth under P-rich/Ge-poor conditions will enhance ion conductivity. To this end, we offer practical experimental guides to enhance ion conductivity." @default.
- W4238178144 created "2022-05-12" @default.
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- W4238178144 date "2019-10-08" @default.
- W4238178144 modified "2023-10-05" @default.
- W4238178144 title "Defect Chemistry of Disordered Solid-State Electrolyte Li10GeP2S12" @default.
- W4238178144 doi "https://doi.org/10.26434/chemrxiv.9942380.v1" @default.
- W4238178144 hasPublicationYear "2019" @default.
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