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Nature of the Band Gap of In2O3 Revealed by First-Principles Calculations and X-Ray Spectroscopy

Walsh, Aron and Da Silva, Juarez and Wei, Su-Huai and Körber, C. and Klein, Andreas and Piper, L. and DeMasi, Alex and Smith, Kevin and Panaccione, G. and Torelli, P. and Payne, D. and Bourlange, A. and Egdell, R. (2008):
Nature of the Band Gap of In2O3 Revealed by First-Principles Calculations and X-Ray Spectroscopy.
In: Physical Review Letters, p. 167402, 100, (16), ISSN 0031-9007, [Online-Edition: http://dx.doi.org/10.1103/PhysRevLett.100.167402],
[Article]

Abstract

Bulk and surface sensitive x-ray spectroscopic techniques are applied in tandem to show that the valence band edge for In2O3 is found significantly closer to the bottom of the conduction band than expected on the basis of the widely quoted bulk band gap of 3.75 eV. First-principles theory shows that the upper valence bands of In2O3 exhibit a small dispersion and the conduction band minimum is positioned at Gamma. However, direct optical transitions give a minimal dipole intensity until 0.8 eV below the valence band maximum. The results set an upper limit on the fundamental band gap of 2.9 eV.

Item Type: Article
Erschienen: 2008
Creators: Walsh, Aron and Da Silva, Juarez and Wei, Su-Huai and Körber, C. and Klein, Andreas and Piper, L. and DeMasi, Alex and Smith, Kevin and Panaccione, G. and Torelli, P. and Payne, D. and Bourlange, A. and Egdell, R.
Title: Nature of the Band Gap of In2O3 Revealed by First-Principles Calculations and X-Ray Spectroscopy
Language: English
Abstract:

Bulk and surface sensitive x-ray spectroscopic techniques are applied in tandem to show that the valence band edge for In2O3 is found significantly closer to the bottom of the conduction band than expected on the basis of the widely quoted bulk band gap of 3.75 eV. First-principles theory shows that the upper valence bands of In2O3 exhibit a small dispersion and the conduction band minimum is positioned at Gamma. However, direct optical transitions give a minimal dipole intensity until 0.8 eV below the valence band maximum. The results set an upper limit on the fundamental band gap of 2.9 eV.

Journal or Publication Title: Physical Review Letters
Volume: 100
Number: 16
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 > Surface Science
DFG-Collaborative Research Centres (incl. Transregio)
DFG-Collaborative Research Centres (incl. Transregio) > Collaborative Research Centres
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 > 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
Date Deposited: 24 Mar 2015 14:55
Official URL: http://dx.doi.org/10.1103/PhysRevLett.100.167402
Additional Information:

SFB 595 D3

Identification Number: doi:10.1103/PhysRevLett.100.167402
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