Li, Shunyi ; Morasch, Jan ; Klein, Andreas ; Chirila, Christina ; Pintilie, Lucian ; Jia, Lichao ; Ellmer, Klaus ; Naderer, Michael ; Reichmann, Klaus ; Gröting, Melanie ; Albe, Karsten (2022):
Influence of orbital contributions to the valence band alignment of Bi2O3, Fe2O3, BiFeO3, and Bi0.5Na0.5TiO3. (Publisher's Version)
In: Physical Review B, 88 (4), American Physical Society, ISSN 2469-9950, e-ISSN 2469-9969,
DOI: 10.26083/tuprints-00021171,
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Item Type: | Article |
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Origin: | Secondary publication service |
Status: | Publisher's Version |
Title: | Influence of orbital contributions to the valence band alignment of Bi2O3, Fe2O3, BiFeO3, and Bi0.5Na0.5TiO3 |
Language: | English |
Abstract: | The formation of an interface between Bi2O3, Fe2O3, BiFeO3, Bi0.5Na0.5TiO3, and the high work function metallic RuO2 is studied using photoelectron spectroscopy with in situ RuO2 deposition. Schottky barrier heights are derived and the valence band maximum energies of the studied materials are aligned with respect to each other as well as to other functional oxides like SrTiO3 and PbTiO3. The energy band alignment follows systematic trends compared to a large number of oxides, and can be understood in terms of the contribution of Fe 3d and Bi 6s/6p (lone pair) orbitals to electronic states near the valence band maximum. The results indicate that the valence band maxima are largely determined by the local environment of the cations, which allows to estimate valence band maximum energies of oxides with multiple cations from those of their parent binary compounds. The high valence band maximum of BiFeO3 is consistent with reported p-type conduction of acceptor doped material, while the high conduction band minimum makes n-type conduction unlikely. |
Journal or Publication Title: | Physical Review B |
Volume of the journal: | 88 |
Issue Number: | 4 |
Place of Publication: | Darmstadt |
Publisher: | American Physical Society |
Collation: | 12 Seiten |
Classification DDC: | 500 Naturwissenschaften und Mathematik > 530 Physik 600 Technik, Medizin, angewandte Wissenschaften > 620 Ingenieurwissenschaften |
Divisions: | 11 Department of Materials and Earth Sciences > Material Science > Electronic Materials 11 Department of Materials and Earth Sciences > Material Science > Materials Modelling 11 Department of Materials and Earth Sciences > Material Science > Surface Science DFG-Collaborative Research Centres (incl. Transregio) > Collaborative Research Centres > CRC 595: Electrical fatigue > B - Characterisation > Subproject B7: Polarisation and charging in electrical fatigue ferroelectrics DFG-Collaborative Research Centres (incl. Transregio) > Collaborative Research Centres > CRC 595: Electrical fatigue > C - Modelling > Subproject C1: Quantum mechanical computer simulations for electron and defect structure of oxides |
Date Deposited: | 20 Apr 2022 12:15 |
Last Modified: | 08 Feb 2023 07:16 |
DOI: | 10.26083/tuprints-00021171 |
Corresponding Links: | |
URN: | urn:nbn:de:tuda-tuprints-211717 |
URI: | https://tuprints.ulb.tu-darmstadt.de/id/eprint/21171 |
PPN: | 504404121 |
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