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Influence of orbital contributions to the valence band alignment of Bi2O3, Fe2O3, BiFeO3, and Bi0.5Na0.5TiO3

Li, Shunyi and Morasch, Jan and Klein, Andreas and Chirila, Christina and Pintilie, Lucian and Jia, Lichao and Ellmer, Klaus and Naderer, Michael and Reichmann, Klaus and Gröting, Melanie and Albe, Karsten (2013):
Influence of orbital contributions to the valence band alignment of Bi2O3, Fe2O3, BiFeO3, and Bi0.5Na0.5TiO3.
In: Physical Review B, pp. 045428, 88, (4), ISSN 1098-0121, [Online-Edition: http://dx.doi.org/10.1103/PhysRevB.88.045428],
[Article]

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.

Item Type: Article
Erschienen: 2013
Creators: Li, Shunyi and Morasch, Jan and Klein, Andreas and Chirila, Christina and Pintilie, Lucian and Jia, Lichao and Ellmer, Klaus and Naderer, Michael and Reichmann, Klaus and Gröting, Melanie and Albe, Karsten
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: 88
Number: 4
Divisions: 11 Department of Materials and Earth Sciences
11 Department of Materials and Earth Sciences > Material Science
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
Zentrale Einrichtungen
DFG-Collaborative Research Centres (incl. Transregio) > Collaborative Research Centres > CRC 595: Electrical fatigue
DFG-Collaborative Research Centres (incl. Transregio) > Collaborative Research Centres > CRC 595: Electrical fatigue > B - Characterisation
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
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
DFG-Collaborative Research Centres (incl. Transregio) > Collaborative Research Centres
DFG-Collaborative Research Centres (incl. Transregio)
Date Deposited: 16 Aug 2013 12:06
Official URL: http://dx.doi.org/10.1103/PhysRevB.88.045428
Additional Information:

SFB 595 Cooperation B7, C1

Identification Number: doi:10.1103/PhysRevB.88.045428
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