Nature of the band gap of In2O3revealed by first-principles calculations and x-ray spectroscopy

Aron Walsh; J L F Da Silva; S-H Wei; C Korber; A Klein; L F J Piper; A DeMasi; K E Smith; G Panaccione; P Torelli; D J Payne; A Bourlange; R G Egdell

doi:10.1103/PhysRevLett.100.167402

Nature of the band gap of In₂O₃revealed by first-principles calculations and x-ray spectroscopy

Aron Walsh, J L F Da Silva, S-H Wei, C Korber, A Klein, L F J Piper, A DeMasi, K E Smith, G Panaccione, P Torelli, D J Payne, A Bourlange, R G Egdell

Department of Chemistry

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612 Citations (SciVal)

Abstract

Bulk and surface sensitive x-ray spectroscopic techniques are applied in tandem to show that the valence band edge for In(2)O(3) 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 In(2)O(3) 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.

Original language	English
Article number	167402
Number of pages	4
Journal	Physical Review Letters
Volume	100
Issue number	16
DOIs	https://doi.org/10.1103/PhysRevLett.100.167402
Publication status	Published - 25 Apr 2008

Keywords

oxide
optical-properties
surfaces
films
sn-doped in2o3

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10.1103/PhysRevLett.100.167402

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Walsh, A., Da Silva, J. L. F., Wei, S.-H., Korber, C., Klein, A., Piper, L. F. J., DeMasi, A., Smith, K. E., Panaccione, G., Torelli, P., Payne, D. J., Bourlange, A., & Egdell, R. G. (2008). Nature of the band gap of In₂O₃revealed by first-principles calculations and x-ray spectroscopy. Physical Review Letters, 100(16), Article 167402. https://doi.org/10.1103/PhysRevLett.100.167402

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abstract = "Bulk and surface sensitive x-ray spectroscopic techniques are applied in tandem to show that the valence band edge for In(2)O(3) 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 In(2)O(3) 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.",

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AU - Walsh, Aron

AU - Da Silva, J L F

AU - Wei, S-H

AU - Korber, C

AU - Klein, A

AU - Piper, L F J

AU - DeMasi, A

AU - Smith, K E

AU - Panaccione, G

AU - Torelli, P

AU - Payne, D J

AU - Bourlange, A

AU - Egdell, R G

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N2 - Bulk and surface sensitive x-ray spectroscopic techniques are applied in tandem to show that the valence band edge for In(2)O(3) 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 In(2)O(3) 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.

AB - Bulk and surface sensitive x-ray spectroscopic techniques are applied in tandem to show that the valence band edge for In(2)O(3) 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 In(2)O(3) 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.

KW - oxide

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KW - surfaces

KW - films

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Nature of the band gap of In₂O₃revealed by first-principles calculations and x-ray spectroscopy

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Keywords

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