Exploring interfacial stability for Zr-doped sulfide solid electrolyte with first-principle calculation

Junbo Zhang, Wenjin Gong, Nini Qian, Bingbing Chen, Jianqiu Zhou

科研成果: 期刊稿件文章同行评审

摘要

First-principles calculations are employed to investigate the interfacial properties on the Zr-doped sulfide solid electrolytes. Theoretical calculation results show that the PS4 tetrahedral structure near the Li/Li3PS4 interface is severely damaged, whereas the Zr-doped sulfide solid electrolyte interface structure has a slight deformation. The Li ions migration energy barrier on the Zr-doped sulfide solid electrolyte interface is relatively lower than that on the Li/Li3PS4. Moreover, the stress-strain analysis indicates that the Li/Li3PS4 interface structure experiences a maximum strain of only 6 %, while the Zr-doped sulfide solid electrolyte interface structure experiences a maximum strain of 10 %. This may be attributed to the ability of Zr doping to prevent S2− diffusion into the lithium metal anode and stabilize the Li ion transport skeleton. Therefore, Zr doping can improve the interface structure stability. This study will provide a useful perspective for designing high performance of solid electrolytes for the application of all-solid-state batteries.

源语言英语
页(从-至)144-150
页数7
期刊Current Applied Physics
68
DOI
出版状态已出版 - 12月 2024

指纹

探究 'Exploring interfacial stability for Zr-doped sulfide solid electrolyte with first-principle calculation' 的科研主题。它们共同构成独一无二的指纹。

引用此