TY  - JOUR
AU  - Kick, Matthias
AU  - Grosu, Cristina
AU  - Schuderer, Markus
AU  - Scheurer, Christoph
AU  - Oberhofer, Harald
TI  - Mobile Small Polarons Qualitatively Explain Conductivity in Lithium Titanium Oxide Battery Electrodes
JO  - The journal of physical chemistry letters
VL  - 11
SN  - 1948-7185
CY  - Washington, DC
PB  - ACS
M1  - FZJ-2020-01639
SP  - 2535 - 2540
PY  - 2020
AB  - Lithium titanium oxide Li4Ti5O12 is an intriguing anode material promising particularly long-life batteries, due to its remarkable phase stability during (dis)charging of the cell. However, its usage is limited by its low intrinsic electronic conductivity. Introducing oxygen vacancies can be one method for overcoming this drawback, possibly by altering the charge carrier transport mechanism. We use Hubbard corrected density functional theory to show that polaronic states in combination with a possible hopping mechanism can play a crucial role in the experimentally observed increase in electronic conductivity. To gauge polaronic charge mobility, we compute the relative stabilities of different localization patterns and estimate polaron hopping barrier heights.
LB  - PUB:(DE-HGF)16
C6  - pmid:32162917
UR  - <Go to ISI:>//WOS:000526348400022
DO  - DOI:10.1021/acs.jpclett.0c00568
UR  - https://juser.fz-juelich.de/record/874730
ER  -