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Hole Polaronic Confinement in (111) Yttria-Stabilised Zirconia

Vasiljevic, Milica ; Buratto Tinti, Victor ; Zamudio-García, Javier ; Castillo Robles, José Maria ; Bilalis, Vasileios ; Asghar, Imran ; Santucci, Simone ; Wu, Yichen ; Sanna, Simone and Aruta, Carmela , et al. (2026) In Small 22(25).
Abstract

Yttria-stabilized zirconia (YSZ) is the benchmark oxygen-ion conductor and is widely regarded as electronically inert under oxidizing conditions. Yet its electrical behavior at the nanoscale remains unsettled. While bulk YSZ exhibits predominantly ionic transport, electronic contributions have only been reported under highly defective, porous, or strong-field conditions. Here, we demonstrate that ultrathin epitaxial YSZ films (<20 nm) exhibit measurable p-type mixed conduction at room temperature arising intrinsically from crystallographically ordered defect–dopant associations. Combined electrical measurements and first-principles modeling show that Y3+–vacancy complexes stabilize hole polarons confined along... (More)

Yttria-stabilized zirconia (YSZ) is the benchmark oxygen-ion conductor and is widely regarded as electronically inert under oxidizing conditions. Yet its electrical behavior at the nanoscale remains unsettled. While bulk YSZ exhibits predominantly ionic transport, electronic contributions have only been reported under highly defective, porous, or strong-field conditions. Here, we demonstrate that ultrathin epitaxial YSZ films (<20 nm) exhibit measurable p-type mixed conduction at room temperature arising intrinsically from crystallographically ordered defect–dopant associations. Combined electrical measurements and first-principles modeling show that Y3+–vacancy complexes stabilize hole polarons confined along specific lattice directions. In (111)-oriented films, interfacial defect ordering produces a high density of confined polarons, enabling directional charge transport and enhanced electro-chemo-mechanical coupling beyond classical electrostriction. These results show that electronic functionality in YSZ can emerge solely from nanoscale defect ordering, redefining its transport behavior beyond the classical purely ionic paradigm and revealing unexpected electromechanical functionality in a canonical ionic oxide.

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organization
publishing date
type
Contribution to journal
publication status
published
subject
keywords
density functional theory (DFT), nanoionics, nanostructures, non-classical electrostriction, quantum-localised defects, small polarons, thin films, yttria-stabilised zirconia (YSZ)
in
Small
volume
22
issue
25
publisher
John Wiley & Sons Inc.
external identifiers
  • scopus:105032397077
  • pmid:41815058
ISSN
1613-6810
DOI
10.1002/smll.202513940
language
English
LU publication?
yes
id
5a30df0d-0e7f-4276-a604-b9a1ee52e0fc
date added to LUP
2026-05-04 11:18:40
date last changed
2026-06-15 14:34:54
@article{5a30df0d-0e7f-4276-a604-b9a1ee52e0fc,
  abstract     = {{<p>Yttria-stabilized zirconia (YSZ) is the benchmark oxygen-ion conductor and is widely regarded as electronically inert under oxidizing conditions. Yet its electrical behavior at the nanoscale remains unsettled. While bulk YSZ exhibits predominantly ionic transport, electronic contributions have only been reported under highly defective, porous, or strong-field conditions. Here, we demonstrate that ultrathin epitaxial YSZ films (&lt;20 nm) exhibit measurable p-type mixed conduction at room temperature arising intrinsically from crystallographically ordered defect–dopant associations. Combined electrical measurements and first-principles modeling show that Y<sup>3</sup><sup>+</sup>–vacancy complexes stabilize hole polarons confined along specific lattice directions. In (111)-oriented films, interfacial defect ordering produces a high density of confined polarons, enabling directional charge transport and enhanced electro-chemo-mechanical coupling beyond classical electrostriction. These results show that electronic functionality in YSZ can emerge solely from nanoscale defect ordering, redefining its transport behavior beyond the classical purely ionic paradigm and revealing unexpected electromechanical functionality in a canonical ionic oxide.</p>}},
  author       = {{Vasiljevic, Milica and Buratto Tinti, Victor and Zamudio-García, Javier and Castillo Robles, José Maria and Bilalis, Vasileios and Asghar, Imran and Santucci, Simone and Wu, Yichen and Sanna, Simone and Aruta, Carmela and Orgiani, Pasquale and Koukoulis, Dimitrios and Marrero-López, David and Wang, Weimin and Castelli, Ivano E. and Esposito, Vincenzo}},
  issn         = {{1613-6810}},
  keywords     = {{density functional theory (DFT); nanoionics; nanostructures; non-classical electrostriction; quantum-localised defects; small polarons; thin films; yttria-stabilised zirconia (YSZ)}},
  language     = {{eng}},
  number       = {{25}},
  publisher    = {{John Wiley & Sons Inc.}},
  series       = {{Small}},
  title        = {{Hole Polaronic Confinement in (111) Yttria-Stabilised Zirconia}},
  url          = {{http://dx.doi.org/10.1002/smll.202513940}},
  doi          = {{10.1002/smll.202513940}},
  volume       = {{22}},
  year         = {{2026}},
}