{"title":"通过第一原理计算探索掺锆硫化物固体电解质的界面稳定性","authors":"","doi":"10.1016/j.cap.2024.09.009","DOIUrl":null,"url":null,"abstract":"<div><div>First-principles calculations are employed to investigate the interfacial properties on the Zr-doped sulfide solid electrolytes. Theoretical calculation results show that the PS<sub>4</sub> tetrahedral structure near the Li/Li<sub>3</sub>PS<sub>4</sub> 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/Li<sub>3</sub>PS<sub>4</sub>. Moreover, the stress-strain analysis indicates that the Li/Li<sub>3</sub>PS<sub>4</sub> 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 S<sup>2−</sup> 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.</div></div>","PeriodicalId":11037,"journal":{"name":"Current Applied Physics","volume":null,"pages":null},"PeriodicalIF":2.4000,"publicationDate":"2024-09-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Exploring interfacial stability for Zr-doped sulfide solid electrolyte with first-principle calculation\",\"authors\":\"\",\"doi\":\"10.1016/j.cap.2024.09.009\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><div>First-principles calculations are employed to investigate the interfacial properties on the Zr-doped sulfide solid electrolytes. Theoretical calculation results show that the PS<sub>4</sub> tetrahedral structure near the Li/Li<sub>3</sub>PS<sub>4</sub> 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/Li<sub>3</sub>PS<sub>4</sub>. Moreover, the stress-strain analysis indicates that the Li/Li<sub>3</sub>PS<sub>4</sub> 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 S<sup>2−</sup> 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.</div></div>\",\"PeriodicalId\":11037,\"journal\":{\"name\":\"Current Applied Physics\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":2.4000,\"publicationDate\":\"2024-09-25\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Current Applied Physics\",\"FirstCategoryId\":\"101\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S1567173924002098\",\"RegionNum\":4,\"RegionCategory\":\"物理与天体物理\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"MATERIALS SCIENCE, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Current Applied Physics","FirstCategoryId":"101","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S1567173924002098","RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"MATERIALS SCIENCE, MULTIDISCIPLINARY","Score":null,"Total":0}
Exploring interfacial stability for Zr-doped sulfide solid electrolyte with first-principle calculation
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.
期刊介绍:
Current Applied Physics (Curr. Appl. Phys.) is a monthly published international journal covering all the fields of applied science investigating the physics of the advanced materials for future applications.
Other areas covered: Experimental and theoretical aspects of advanced materials and devices dealing with synthesis or structural chemistry, physical and electronic properties, photonics, engineering applications, and uniquely pertinent measurement or analytical techniques.
Current Applied Physics, published since 2001, covers physics, chemistry and materials science, including bio-materials, with their engineering aspects. It is a truly interdisciplinary journal opening a forum for scientists of all related fields, a unique point of the journal discriminating it from other worldwide and/or Pacific Rim applied physics journals.
Regular research papers, letters and review articles with contents meeting the scope of the journal will be considered for publication after peer review.
The Journal is owned by the Korean Physical Society.