First-Principles DFT Study on Inverse Ruddlesden-Popper Tetragonal Compounds as Solid Electrolytes for All-Solid-State Li+-Ion Batteries
First-Principles DFT Study on Inverse Ruddlesden-Popper Tetragonal Compounds as Solid Electrolytes for All-Solid-State Li+-Ion Batteries
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DOI：
10.1021/acs.chemmater.1c00124
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发表时间：
2021-05-24
影响因子：
8.6
通讯作者：
Nakayama, Masanobu
中科院分区：
文献类型：
--
作者：
Jalem, Randy;Tateyama, Yoshitaka;Nakayama, Masanobu
富锂反钙钛矿作为全固态电池的固体电解质最近引起了人们的极大兴趣。尽管到目前为止，报道的具有反钙钛矿结构的候选固体电解质相对较少，但此类材料中可以存在多种晶体系统和结构衍生物。在这项工作中，我们通过密度泛函理论计算研究了通式Li-4(X1-aXa')(Z(1-b)Z(b)')(2)中n = 1反Ruddlesden-Popper四方(iRPt)结构的二氧化硅化合物中500多种反钙钛矿型的物质空间(X，X'是{O-2(-)，S-2(-)， Se-2(-)、Te-2(-)}；Z、Z'是{F-、Cl-、Br-、I-}0的元素；
Li-rich inverse perovskites have recently attracted great interest as solid electrolytes for all-solid-state batteries. Although so far, there are only relatively few candidate solid electrolytes that were reported with an inverse perovskite structure, this is despite the large variety of crystal systems and structure derivatives that can exist in such materials. In this work, we studied by density functional theory calculations the material space of more than 500 inverse-perovksite-type in silica compounds with n = 1 inverse Ruddlesden-Popper tetragonal (iRPt) structure in the general formula Li-4(X1-aXa')(Z(1-b)Z(b)')(2) (X, X' is an element of {O-2(-), S-2(-), Se-2(-), Te-2(-)}; Z, Z' is an element of {F-, Cl-, Br-, I-}; 0