High ionic conductivity materials Li 3 YBr 6 and Li 3 LaBr 6 for solid-state batteries: first-principles calculations.

Autor: Li Y; Department of Physics and Engineering Physics, The University of Tulsa, Tulsa, OK 74104, United States of America.; Department of Physics, Farmingdale State College, Farmingdale, NY 11735, United States of America., McCoy D; Department of Physics, Farmingdale State College, Farmingdale, NY 11735, United States of America., Bordonaro J; Department of Physics, Farmingdale State College, Farmingdale, NY 11735, United States of America., Simonson JW; Department of Physics, Farmingdale State College, Farmingdale, NY 11735, United States of America., Liu SY; College of Physics and Materials Science, Tianjin Normal University, Tianjin, People's Republic of China., Wang S; Department of Physics and Engineering Physics, The University of Tulsa, Tulsa, OK 74104, United States of America.
Jazyk: angličtina
Zdroj: Journal of physics. Condensed matter : an Institute of Physics journal [J Phys Condens Matter] 2024 Aug 07; Vol. 36 (44). Date of Electronic Publication: 2024 Aug 07.
DOI: 10.1088/1361-648X/ad68b4
Abstrakt: High ionic conductivity solid-state electrolytes are essential for powerful solid-state lithium-ion batteries. With density functional theory and ab initio molecular dynamics simulations, we investigated the crystal structures of Li 3 YBr 6 and Li 3 LaBr 6 . The lowest energy configurations with uniform distribution of lithium ions were identified. Both materials have wide electrochemical stability windows (ESW): 2.64 V and 2.57 V, respectively. The experimental ESW for Li 3 YBr 6 is 2.50 V. Through extrapolating various temperature diffusion results, the conductivity of Li 3 YBr 6 was obtained at room temperature, approximately 3.9 mS cm -1 , which is comparable to the experimental value 3.3 mS cm -1 . Li 3 LaBr 6 has a higher conductivity, a 100% increase compared with Li 3 YBr 6 . The activation energies of Li 3 YBr 6 and Li 3 LaBr 6 through the Arrhenius plot are 0.26 eV and 0.24 eV, respectively, which is also close to the experimental value of 0.30 eV for Li 3 YBr 6 . This research explored high ionic conductivity halide materials and will contribute to developing solid-state lithium-ion batteries.
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Databáze: MEDLINE
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