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| Hauptseite > Publikationsdatenbank > Reducing the Defect Formation Energy by Aliovalent Sn(+IV) and Isovalent P(+V) Substitution in $Li_3SbS_4$ Promotes Li${^+}$ Transport > print |
| Hauptseite > Publikationsdatenbank > Reducing the Defect Formation Energy by Aliovalent Sn(+IV) and Isovalent P(+V) Substitution in $Li_3SbS_4$ Promotes Li${^+}$ Transport > print |
| 001 | 1024272 | ||
| 005 | 20250204113819.0 | ||
| 024 | 7 | _ | |a 10.1021/acsaem.3c02652 |2 doi |
| 024 | 7 | _ | |a 10.34734/FZJ-2024-02079 |2 datacite_doi |
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| 037 | _ | _ | |a FZJ-2024-02079 |
| 082 | _ | _ | |a 540 |
| 100 | 1 | _ | |a Helm, Bianca |0 P:(DE-HGF)0 |b 0 |
| 245 | _ | _ | |a Reducing the Defect Formation Energy by Aliovalent Sn(+IV) and Isovalent P(+V) Substitution in $Li_3SbS_4$ Promotes Li${^+}$ Transport |
| 260 | _ | _ | |a Washington, DC |c 2024 |b ACS Publications |
| 336 | 7 | _ | |a article |2 DRIVER |
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| 520 | _ | _ | |a The search for highly conducting Li+ solid electrolytes focuses on sulfide- and halide-based materials, where typically the strongly atomic disordered materials are the most promising. The atomic disorder corresponds to a flattened energy landscape having similar relative site energies for different Li+ positions facilitating motion. In addition, the highly disordered Li+ conductors have negligible defect formation energy as moving charges are readily available. This work investigates the isovalent Li3Sb1–xPxS4 (0 ≤ x ≤ 0.5) and the aliovalent Li3+xSb1–xSnxS4 (0 ≤ x ≤ 0.2) substitution series of thio-LISICON materials by using X-ray diffraction, high-resolution neutron diffraction, impedance spectroscopy, and defect calculations. The starting composition Li3SbS4 has a low ionic conductivity of ∼10–11 S·cm–1 and both substituents improve the ionic conductivity strongly by up to 4 orders of magnitude. On the one hand, in substituted Li3SbS4 structures, only minor structural changes are observed which cannot sufficiently explain the significant impact on the Li+ conductivity. On the other hand, the Li+ carrier density reveals a correlation to the activation energy and first-principles defect calculations, displaying significantly reduced defect formation energy upon substitution. Here, we show within two different substitution series that the defect formation energy plays a major role for ionic motion in this class of thio-LISICON materials. |
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| 700 | 1 | _ | |a Strotmann, Kyra |b 1 |
| 700 | 1 | _ | |a Böger, Thorben |0 P:(DE-HGF)0 |b 2 |
| 700 | 1 | _ | |a Samanta, Bibek |0 P:(DE-HGF)0 |b 3 |
| 700 | 1 | _ | |a Banik, Ananya |0 0000-0003-0455-3051 |b 4 |
| 700 | 1 | _ | |a Lange, Martin A. |0 P:(DE-HGF)0 |b 5 |
| 700 | 1 | _ | |a Li, Yuheng |0 0000-0002-1865-1122 |b 6 |
| 700 | 1 | _ | |a Li, Cheng |0 P:(DE-Juel1)172659 |b 7 |
| 700 | 1 | _ | |a Hansen, Michael Ryan |0 0000-0001-7114-8051 |b 8 |
| 700 | 1 | _ | |a Canepa, Pieremanuele |0 0000-0002-5168-9253 |b 9 |
| 700 | 1 | _ | |a Zeier, Wolfgang G. |0 P:(DE-Juel1)184735 |b 10 |e Corresponding author |
| 773 | _ | _ | |a 10.1021/acsaem.3c02652 |g Vol. 7, no. 5, p. 1735 - 1747 |0 PERI:(DE-600)2916551-9 |n 5 |p 1735 - 1747 |t ACS applied energy materials |v 7 |y 2024 |x 2574-0962 |
| 856 | 4 | _ | |y Published on 2024-02-29. Available in OpenAccess from 2025-02-28. |u https://juser.fz-juelich.de/record/1024272/files/Revised_Manuscript_final.pdf |
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