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Unravelling Charge Carrier Mobility in d₀ ‐Metal‐based Spinels

Dillenz, Manuel 1; Sotoudeh, Mohsen 1; Glaser, Clarissa 1; Janek, Jürgen 1; Groß, Axel 1; Euchner, Holger
1 Post Lithium Storage (POLiS), Karlsruher Institut für Technologie (KIT)


Enabling high Mg ion mobility, spinel-type materials are promising candidates for cathode or solid electrolyte applications. To elucidate the factors governing the observed high mobility of multivalent ions, periodic DFT calculations of various charge carriers (A=Li, Na, K, Mg, Ca, Zn and Al) in the ASc₂S₄ and ASc₂Se₄ spinel compounds were performed, resulting in the identification of a Brønsted-Evans-Polanyi-type scaling relation for the migration barriers of the various charge carriers. Combining this scaling relation with the derivation of a descriptor, solely based on easily accessible observables, constitutes a conceptual framework to investigate ion mobility in d₀-metal-based spinel chalcogenides with significantly reduced computational effort. This approach was exemplarily verified for various d₀-metal-based spinel chalcogenide compounds AB₂X₄ (B=Sc, Y, Ga, In, Er and Tm; X=O, S and Se) and led to the identification of d₀-metal-based CaB₂O₄ spinels as promising compounds possibly enabling high Ca ion mobility.

Verlagsausgabe §
DOI: 10.5445/IR/1000148020
Veröffentlicht am 22.06.2022
DOI: 10.1002/batt.202200164
Zitationen: 1
Web of Science
Zitationen: 5
Zitationen: 5
Cover der Publikation
Zugehörige Institution(en) am KIT Post Lithium Storage (POLiS)
Publikationstyp Zeitschriftenaufsatz
Publikationsjahr 2022
Sprache Englisch
Identifikator ISSN: 2566-6223
KITopen-ID: 1000148020
Erschienen in Batteries & Supercaps
Verlag John Wiley and Sons
Band 5
Heft 7
Seiten Art.-Nr. e202200164
Vorab online veröffentlicht am 12.04.2022
Nachgewiesen in Web of Science
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