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Band structure of indium oxide: Indirect versus direct band gap

Erhart, Paul and Klein, Andreas and Egdell, Russell and Albe, Karsten :
Band structure of indium oxide: Indirect versus direct band gap.
[Online-Edition: http://dx.doi.org/10.1103/PhysRevB.75.153205]
In: Physical Review B, 75 (15) pp. 153205-1. ISSN 1098-0121
[Article] , (2007)
Note:

SFB 595 Cooperation C2, D3

Official URL: http://dx.doi.org/10.1103/PhysRevB.75.153205

Abstract

The nature of the band gap of indium oxide is still a matter of debate. Based on optical measurements the presence of an indirect band gap has been suggested, which is 0.9 to 1.1 eV smaller than the direct band gap at the Γ point. This could be caused by strong mixing of O 2p and In 4d orbitals off Γ. We have performed extensive density functional theory calculations using the LDA+U and the GGA+U methods to elucidate the contribution of the In 4d states and the effect of spin-orbit coupling on the valence band structure. Although an indirect band gap is obtained, the energy difference between the overall valence band maximum and the highest occupied level at the Γ point is less than 50 meV. It is concluded that the experimental observation cannot be related to the electronic structure of the defect free bulk material.

Item Type: Article
Erschienen: 2007
Creators: Erhart, Paul and Klein, Andreas and Egdell, Russell and Albe, Karsten
Title: Band structure of indium oxide: Indirect versus direct band gap
Language: English
Abstract:

The nature of the band gap of indium oxide is still a matter of debate. Based on optical measurements the presence of an indirect band gap has been suggested, which is 0.9 to 1.1 eV smaller than the direct band gap at the Γ point. This could be caused by strong mixing of O 2p and In 4d orbitals off Γ. We have performed extensive density functional theory calculations using the LDA+U and the GGA+U methods to elucidate the contribution of the In 4d states and the effect of spin-orbit coupling on the valence band structure. Although an indirect band gap is obtained, the energy difference between the overall valence band maximum and the highest occupied level at the Γ point is less than 50 meV. It is concluded that the experimental observation cannot be related to the electronic structure of the defect free bulk material.

Journal or Publication Title: Physical Review B
Volume: 75
Number: 15
Publisher: American Physical Society
Divisions: 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 > C - Modelling
DFG-Collaborative Research Centres (incl. Transregio) > Collaborative Research Centres > CRC 595: Electrical fatigue > C - Modelling > Subproject C2: Atomistic computer simulations of defects and their mobility in metal oxides
DFG-Collaborative Research Centres (incl. Transregio) > Collaborative Research Centres > CRC 595: Electrical fatigue > D - Component properties
DFG-Collaborative Research Centres (incl. Transregio) > Collaborative Research Centres > CRC 595: Electrical fatigue > D - Component properties > Subproject D3: Function and fatigue of oxide electrodes in organic light emitting diodes
11 Department of Materials and Earth Sciences > Material Science
11 Department of Materials and Earth Sciences
DFG-Collaborative Research Centres (incl. Transregio) > Collaborative Research Centres
DFG-Collaborative Research Centres (incl. Transregio)
Date Deposited: 16 Aug 2011 13:18
Official URL: http://dx.doi.org/10.1103/PhysRevB.75.153205
Additional Information:

SFB 595 Cooperation C2, D3

Identification Number: doi:10.1103/PhysRevB.75.153205
Funders: This project was funded by the Sonderforschungsbereich 595 “Fatigue in functional materials” of the Deutsche Forschungsgemeinschaft.
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