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MM: Fachverband Metall- und Materialphysik

MM 5: Materials for Storage and Conversion of Energy I

MM 5.2: Talk

Monday, March 18, 2024, 10:30–10:45, C 264

Correlated Motion of Li-Ions and Polarons in Disordered LTO — •Tavinder Singh1,2 and Harald Oberhofer1,21University of Bayreuth — 2Bavarian Center for Battery Technology

Lithium Ion Batteries are of great importance to our daily lives. Yet, especially with a view on the latter, low reliability and energy density of batteries hamper their adoption. This drives the search for new materials exhibiting favourable properties like high transport efficiencies, wider ranges of electrochemical stability, and, at least for the emerging class of all-solid-state batteries-zero strain on ion insertion for anode materials. In this respect, Lithium Titanium Oxide is a potential candidate exhibiting such properties. In the past, we have shown that in this material the electronic conductivity is due to the formation of polarons, which in turn might influence the movement of ions. Yet, a full study of the possibly correlated motion of both types of carriers is still lacking due to the combinatorial explosion of possible polaron and ion sites making it hard to compute necessary energies and barriers from first principles. Thus, we used a compressed sensing model based on Density Functional Theory energetics to increase the efficiency of our sampling and obtain a full description of conductivity and correlated motion in Li4Ti5O12.

Keywords: Li-ion battery, Polaron, Charge transport

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