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  4. Sulfur-doped Li₁.₃Al₀.₃Ti₁.₇(PO₄)₃ as a solid electrolyte for all-solid-state batteries: First-principles calculations
 
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Sulfur-doped Li₁.₃Al₀.₃Ti₁.₇(PO₄)₃ as a solid electrolyte for all-solid-state batteries: First-principles calculations

Citation Link: https://doi.org/10.15480/882.8068
Publikationstyp
Journal Article
Date Issued
2023-09-20
Sprache
English
Author(s)
Ahmed, Doaa  
Keramische Hochleistungswerkstoffe M-9  
Kızılaslan, Abdulkadir  
Çelik, Mustafa  
Vonbun-Feldbauer, Gregor  orcid-logo
Keramische Hochleistungswerkstoffe M-9  
Cetinkaya, Tuğrul
TORE-DOI
10.15480/882.8068
TORE-URI
https://hdl.handle.net/11420/42411
Journal
Electrochimica acta  
Volume
463
Article Number
142872
Citation
Electrochimica Acta 463: 142872 (2023-09-20)
Publisher DOI
10.1016/j.electacta.2023.142872
Scopus ID
2-s2.0-85165225903
Solid electrolytes are crucial in obtaining high safety standards and high energy densities in all-solid-state batteries (ASSBs). For ASSBs, it is essential to design solid electrolytes with high ionic conductivity. Herein, a density functional theory (DFT) study has been conducted to investigate the impact of substitutional sulfur doping into Li₁.₃Al₀.₃Ti₁.₇(PO₄)₃ (LATP) solid electrolyte which has a sodium superionic conductor (NaSICON) type crystal structure. A comprehensive study of the effect of sulfur doping on structural stability, Li-ion migration path, and electronic properties was carried out. DFT calculations indicate that sulfur doping locally improves the Li-ion migration kinetics which is accompanied by increased polyhedral volumes in the diffusion path. Moreover, experimental and computational studies were carried out on the electronic state of bare and sulfur-doped LATP. Band gap measurements performed by UV–Vis absorption analysis revealed that sulfur doping decreased the band gap from 2.35 eV to 2.10 eV in alignment with the theoretical calculations in which 1.83 eV was obtained in the most stable sulfur-doped configuration. Compared with bare-LATP, it has been validated that S@LATP has better ionic conductivity with reducing activation energy barrier as a solid electrolyte for all-solid-state batteries.
Subjects
Density functional theory (DFT)
Ionic diffusion
Li Al Ti (PO ) 1.3 0.3 1.7 4 3
Solid electrolyte
Sulfur doping
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