首页|Prediction of Ground State Configurations and Electrochemical Properties of Li3InCl6 Doped with F,Br,and Ga
Prediction of Ground State Configurations and Electrochemical Properties of Li3InCl6 Doped with F,Br,and Ga
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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,Li3InCl6,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 pre-diction model.To investigate the potential of three equivalently doped ground state configurations of Li3InCl6 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 computa-tionally analyzed using first-principles calculations.After a comprehensive evaluation,it is determined that the F-doped ground state configuration Li3InCl2.5F3.5 exhibits better thermal stability,wider electrochemical stabil-ity window,and better lithium ion conductivity(1.80mS·cm-1 at room temperature).Therefore,Li3InCl2.5F3.5 has the potential to be used in the field of all-solid-state lithium-ion batteries as a new type of halide electrolyte.
鲁征宇、陈乐添、胡绪、陈素雅、张旭、周震
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Department of Materials Science and Engineering,Nankai University,Tianjin 300350,China
Interdisciplinary Research Center for Sustainable Energy Science and Engineering(IRC4SE2),School of Chemical Engineering,Zhengzhou University,Zhengzhou 450001,China
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