{"title":"Prediction of Ground State Configurations and Electrochemical Properties of Li3InCl6 doped with F, Br and Ga","authors":"Zhengyu Lu, Le-Tian Chen, Xu Hu, Su-Ya Chen, Xu Zhang, Zhen Zhou","doi":"10.1088/0256-307x/41/5/058201","DOIUrl":null,"url":null,"abstract":"\n 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 focused on a typical halide solid-state electrolyte, Li3InCl6 and predicted the most stable structure after doping with Br, F, and Ga by using the Alloy Theoretic Automated Toolkit based on first-principles calculations, and verified the accuracy of the prediction model. To investigate the potential of three equivalently doped ground state configurations of Li3InCl6 as solidstate 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 were computationally analyzed using first-principles calculations. After a comprehensive evaluation, it was determined that the F-doped ground state configuration Li3InCl2.5F3.5 exhibits better thermal stability, wider electrochemical stability window, and better lithium ion conductivity (1.80 mS 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.","PeriodicalId":10344,"journal":{"name":"Chinese Physics Letters","volume":null,"pages":null},"PeriodicalIF":3.5000,"publicationDate":"2024-04-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Chinese Physics Letters","FirstCategoryId":"101","ListUrlMain":"https://doi.org/10.1088/0256-307x/41/5/058201","RegionNum":2,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"PHYSICS, MULTIDISCIPLINARY","Score":null,"Total":0}
引用次数: 0
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 focused on a typical halide solid-state electrolyte, Li3InCl6 and predicted the most stable structure after doping with Br, F, and Ga by using the Alloy Theoretic Automated Toolkit based on first-principles calculations, and verified the accuracy of the prediction model. To investigate the potential of three equivalently doped ground state configurations of Li3InCl6 as solidstate 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 were computationally analyzed using first-principles calculations. After a comprehensive evaluation, it was determined that the F-doped ground state configuration Li3InCl2.5F3.5 exhibits better thermal stability, wider electrochemical stability window, and better lithium ion conductivity (1.80 mS 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.
期刊介绍:
Chinese Physics Letters provides rapid publication of short reports and important research in all fields of physics and is published by the Chinese Physical Society and hosted online by IOP Publishing.