The electronic properties of SrTiO.sub.3-δ./sub. with oxygen vacancies or substitutions

0561024 - FZÚ 2023 RIV GB eng J - Journal Article
Rusevich, L.L. - Tyunina, Marina - Kotomin, E.A. - Nepomniashchaia, Natalia - Dejneka, Alexandr
The electronic properties of SrTiO_3-δ with oxygen vacancies or substitutions.
Scientific Reports. Roč. 11, č. 1 (2021), č. článku 23341. ISSN 2045-2322. E-ISSN 2045-2322
R&D Projects: GA ČR(CZ) GA19-09671S; GA MŠMT(CZ) EF16_019/0000760
Grant - others:OP VVV - SOLID21(XE) CZ.02.1.01/0.0/0.0/16_019/0000760
Institutional support: RVO:68378271
Keywords : electronic properties * including bandgap conductivity * multifunctional * perovskite oxide * ferroelectics
OECD category: Condensed matter physics (including formerly solid state physics, supercond.)
Impact factor: 4.997, year: 2021
Method of publishing: Open access

The electronic properties, including bandgap and conductivity, are critical for nearly all applications of multifunctional perovskite oxide ferroelectrics. Here we analysed possibility to induce semiconductor behaviour in these materials, which are basically insulators, by replacement of several percent of oxygen atoms with nitrogen, hydrogen, or vacancies. We explored this approach for one of the best studied members of the large family of ABO3 perovskite ferroelectrics — strontium titanate (SrTiO3). The atomic and electronic structure of defects were theoretically investigated using the large-scale first-principles calculations for both bulk crystal and thin films. The results of calculations were experimentally verified by studies of the optical properties at photon energies from 25 meV to 8.8 eV for in-situ prepared thin films.
Permanent Link: https://hdl.handle.net/11104/0333780