Prediction of Ground State Configurations and Electrochemical Properties of Li_(3)InCl_(6) Doped with F, Br, and Ga  

作　　者：鲁征宇 陈乐添 胡绪 陈素雅 张旭 周震 Zheng-Yu Lu;Le-Tian Chen;Xu Hu;Su-Ya Chen;Xu Zhang;Zhen Zhou(Department of Materials Science and Engineering,Nankai University,Tianjin 300350,China;Interdisciplinary Research Center for Sustainable Energy Science and Engineering,School of Chemical Engineering,Zhengzhou University,Zhengzhou 450001,China)

机构地区：[1]Department of Materials Science and Engineering,Nankai University,Tianjin 300350,China [2]Interdisciplinary Research Center for Sustainable Energy Science and Engineering,School of Chemical Engineering,Zhengzhou University,Zhengzhou 450001,China

出　　处：《Chinese Physics Letters》2024年第5期171-176,共6页中国物理快报（英文版）

基　　金：supported by the National Key Research and Development Program of China (Grant No. 2021YFF0500600)。

摘　　要：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 m S·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.

关 键 词：LITHIUM stability ELECTROLYTE 

分 类 号：TM912[电气工程—电力电子与电力传动] O469[理学—凝聚态物理]