| CROSS-DISCIPLINARY PHYSICS AND RELATED AREAS OF SCIENCE AND TECHNOLOGY |
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Prediction of Ground State Configurations and Electrochemical Properties of Li$_{3}$InCl$_{6}$ Doped with F, Br, and Ga |
| Zheng-Yu Lu1, Le-Tian Chen1, Xu Hu1, Su-Ya Chen1, Xu Zhang2*, and Zhen Zhou1,2 |
1Department of Materials Science and Engineering, Nankai University, Tianjin 300350, China
2Interdisciplinary Research Center for Sustainable Energy Science and Engineering (IRC4SE2), School of Chemical Engineering, Zhengzhou University, Zhengzhou 450001, China
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| Cite this article: |
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Zheng-Yu Lu, Le-Tian Chen, Xu Hu et al 2024 Chin. Phys. Lett. 41 058201 |
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Abstract Compared with conventional solid-state electrolytes, halide solid-state electrolytes have several advantages such as a wider electrochemical window, better compatibility with oxide cathode materials, improved air stability, and easier preparation conditions making them conductive to industrial production. We concentrate on a typical halide solid-state electrolyte, Li$_{3}$InCl$_{6}$, predict the most stable structure after doping with Br, F, and Ga by using the Alloy Theoretic Automated Toolkit based on first-principles calculations, and verify the accuracy of the prediction model. To investigate the potential of three equivalently doped ground state configurations of Li$_{3}$InCl$_{6}$ as solid-state electrolytes for all-solid-state lithium-ion batteries, their specific properties such as crystal structure, band gap, convex packing energy, electrochemical stability window, and lithium-ion conductivity are computationally analyzed using first-principles calculations. After a comprehensive evaluation, it is determined that the F-doped ground state configuration Li$_{3}$InCl$_{2.5}$F$_{3.5}$ exhibits better thermal stability, wider electrochemical stability window, and better lithium ion conductivity (1.80 mS$\cdot$cm$^{-1}$ at room temperature). Therefore, Li$_{3}$InCl$_{2.5}$F$_{3.5}$ has the potential to be used in the field of all-solid-state lithium-ion batteries as a new type of halide electrolyte.
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Received: 24 January 2024
Published: 23 May 2024
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| PACS: |
82.47.Uv
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(Electrochemical capacitors; supercapacitors)
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71.15.Ap
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(Basis sets (LCAO, plane-wave, APW, etc.) and related methodology (scattering methods, ASA, linearized methods, etc.))
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