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001024272 0247_ $$2doi$$a10.1021/acsaem.3c02652
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001024272 1001_ $$0P:(DE-HGF)0$$aHelm, Bianca$$b0
001024272 245__ $$aReducing the Defect Formation Energy by Aliovalent Sn(+IV) and Isovalent P(+V) Substitution in $Li_3SbS_4$ Promotes Li${^+}$ Transport
001024272 260__ $$aWashington, DC$$bACS Publications$$c2024
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001024272 520__ $$aThe 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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001024272 7001_ $$aStrotmann, Kyra$$b1
001024272 7001_ $$0P:(DE-HGF)0$$aBöger, Thorben$$b2
001024272 7001_ $$0P:(DE-HGF)0$$aSamanta, Bibek$$b3
001024272 7001_ $$00000-0003-0455-3051$$aBanik, Ananya$$b4
001024272 7001_ $$0P:(DE-HGF)0$$aLange, Martin A.$$b5
001024272 7001_ $$00000-0002-1865-1122$$aLi, Yuheng$$b6
001024272 7001_ $$0P:(DE-Juel1)172659$$aLi, Cheng$$b7
001024272 7001_ $$00000-0001-7114-8051$$aHansen, Michael Ryan$$b8
001024272 7001_ $$00000-0002-5168-9253$$aCanepa, Pieremanuele$$b9
001024272 7001_ $$0P:(DE-Juel1)184735$$aZeier, Wolfgang G.$$b10$$eCorresponding author
001024272 773__ $$0PERI:(DE-600)2916551-9$$a10.1021/acsaem.3c02652$$gVol. 7, no. 5, p. 1735 - 1747$$n5$$p1735 - 1747$$tACS applied energy materials$$v7$$x2574-0962$$y2024
001024272 8564_ $$uhttps://juser.fz-juelich.de/record/1024272/files/Revised_Manuscript_final.pdf$$yPublished on 2024-02-29. Available in OpenAccess from 2025-02-28.
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001024272 9141_ $$y2024
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