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Theoretical insight into lithium triborates as solid-state electrolytes.
- Source :
-
Applied Physics Letters . 12/12/2022, Vol. 121 Issue 24, p1-8. 8p. - Publication Year :
- 2022
-
Abstract
- Owing to the inherent properties combining high ionic conductivity and electrochemical stability, the lithium triborates (LBOs) have emerged as a promising solid-state electrolyte for next-generation batteries. Specific fundamental details of the ionic conduction mechanism and related physicochemical properties remain to be understood. In this study, using the first-principles density functional theory calculations, we present a systematic computational investigation on LBOs in the respect of electronic structures, mechanical and thermodynamic properties, Li-ion transport, and interfacial (with Li metal) behaviors. Our results show that LBO is a thermodynamically and mechanically stable insulator with an indirect wide bandgap of 6.4 eV. Notably, LBOs could behave as a fast Li-ion conductor with a low migration energy barrier (15 meV) and are characterized by a zig–zag Li+-diffusion path along the c direction. We found that the interface between Li metal and LBO is both physically and chemically stable with no new phase formed while exhibiting a metallic character due to the charge transfer from a Li metal. Our study highlights the intriguing promise of LBOs as solid-state electrolytes for high-energy cells. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 00036951
- Volume :
- 121
- Issue :
- 24
- Database :
- Academic Search Index
- Journal :
- Applied Physics Letters
- Publication Type :
- Academic Journal
- Accession number :
- 160841426
- Full Text :
- https://doi.org/10.1063/5.0130912