井冈山大学学报（自然科学版）2023，Vol.44Issue(6)：14-21,8.DOI:10.3969/j.issn.1674-8085.2023.06.003
F掺杂Li2OHX(X=Cl,Br)固态电解质的界面稳定性 和离子输运的第一性原理计算研究
FIRST-PRINCIPLES COMPUTATIONAL STUDY OF INTERFACIAL STABILITY AND ION TRANSPORT IN F-DOPED LI2OHX(X=CL,BR)SOLID-STATE ELECTROLYTES
摘要
Abstract
The key enabler for an all-solid-state architecture is a solid-state electrolyte that exhibits excellent phase and electrochemical stability,as well as high Li+conductivity at ambient temperatures.In this work,we performed first-principles computational studies on the phase stability,electrochemical stability,chemical stability and electronic/ionic transport properties of F-doped Li2OHX(X=C1,Br)materials.The calculation results show that the F-doped Li2OHX(X=Cl,Br)are thermodynamically metastable and wide bandgap electronic insulators at 0 K and can be synthesized experimentally.The materials exhibit wider intrinsic electrochemical stability window(0.80-3.15 V)compared with sulfides-and oxides-based solid electrolyte.Moreover,the F-doped Li2OHX(X=Cl,Br)displays significant chemical stability when in contact with typical cathode materials(LiCoO2,LiMn2O4,LiFePO4).For the ionic-transport property,the replacement of part of OH-by F-is shown to be effective in decreasing migration barriers in Li2OHX(X=Cl,Br).These findings provide a theoretical guidance for further designing high-performance solid-state electrolyte.关键词
第一性原理计算/电子结构/离子输运/界面稳定性/固态电解质Key words
first-principles calculations/electronic structure/ion transport/interfacial stability/solid-state electrolyte分类
数理科学引用本文复制引用
刘波,廖丕广,喻小香,高天宇,刘思彤,郭海鹏,邵志杰..F掺杂Li2OHX(X=Cl,Br)固态电解质的界面稳定性 和离子输运的第一性原理计算研究[J].井冈山大学学报（自然科学版）,2023,44(6):14-21,8.基金项目
国家自然科学基金项目(12004145) （12004145）
江西省自然科学基金项目(20212BAB214032) （20212BAB214032）
江西省大学生创新创业训练项目(202210419004) （202210419004）
