Real-space investigation of polarons in hematite Fe2O3

J. Redondo, M. Reticcioli, V. Gabriel, D. Wrana, F. Ellinger, M. Riva, G. Franceschi, E. Rheinfrank, I. Sokolović, Z. Jakub, F. Kraushofer, A. Alexander, E. Belas, L. L. Patera, J. Repp, M. Schmid, U. Diebold, G. S. Parkinson, C. Franchini, P. Kocan, M. Setvin

Department of Surface and Plasma Science, Faculty of Mathematics and Physics, Charles University, 180 00 Prague, Czech Republic
Institut für Angewandte Physik, TU Wien, 1040 Wien, Austria
Institute of Physics, Czech Academy of Sciences, 162 00 Prague 6, Czech Republic
University of Vienna, Faculty of Physics, Center for Computational Materials Science, Vienna, Austria
Marian Smoluchowski Institute of Physics, Jagiellonian University, 30-348 Krakow, Poland
Institute of Experimental and Applied Physics, University of Regensburg, 93040 Regensburg, Germany
Institute of Physical chemistry, University of innsbruck, 6020 Innsbruck, Austria
Dipartimento di Fisica e Astronomia, Università di Bologna, 40127 Bologna, Italy

Sci. Adv. 10 (2024) eadp7833

In polarizable materials, electronic charge carriers interact with the surrounding ions, leading to quasiparticle behavior. The resulting polarons play a central role in many materials properties including electrical transport, interaction with light, surface reactivity, and magnetoresistance, and polarons are typically investigated indirectly through these macroscopic characteristics. Here, noncontact atomic force microscopy (nc-AFM) is used to directly image polarons in Fe2O3 at the single quasiparticle limit. A combination of Kelvin probe force microscopy (KPFM) and kinetic Monte Carlo (KMC) simulations shows that the mobility of electron polarons can be markedly increased by Ti doping. Density functional theory (DFT) calculations indicate that a transition from polaronic to metastable free-carrier states can play a key role in migration of electron polarons. In contrast, hole polarons are significantly less mobile, and their hopping is hampered further by trapping centers.

Corresponding author: Cesare Franchini. Reprints also avialable from Ulrike Diebold (diebold at iap_tuwien_ac_at).

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