Nature of the band gap of In2O3 revealed by first-principles calculations and X-ray spectroscopy

Aron Walsh; Juarez L.F. Da Silva; Su Huai Wei; C. Körber; A. Klein; L. F.J. Piper; Alex Demasi; Kevin 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 In2O3 revealed by first-principles calculations and X-ray spectroscopy

Aron Walsh, Juarez L.F. Da Silva, Su Huai Wei, C. Körber, A. Klein, L. F.J. Piper, Alex Demasi, Kevin E. Smith, G. Panaccione, P. Torelli, D. J. Payne, A. Bourlange, R. G. Egdell

Department of Physics

Research output: Contribution to journal › Article › peer-review

619 Scopus citations

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 3.75eV. First-principles theory shows that the upper valence bands of In2O3 exhibit a small dispersion and the conduction band minimum is positioned at Γ. However, direct optical transitions give a minimal dipole intensity until 0.8eV below the valence band maximum. The results set an upper limit on the fundamental band gap of 2.9eV.

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

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Walsh, A., Da Silva, J. L. F., Wei, S. H., Körber, 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 In2O3 revealed 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 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 3.75eV. First-principles theory shows that the upper valence bands of In2O3 exhibit a small dispersion and the conduction band minimum is positioned at Γ. However, direct optical transitions give a minimal dipole intensity until 0.8eV below the valence band maximum. The results set an upper limit on the fundamental band gap of 2.9eV.",

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AU - Walsh, Aron

AU - Da Silva, Juarez L.F.

AU - Wei, Su Huai

AU - Körber, C.

AU - Klein, A.

AU - Piper, L. F.J.

AU - Demasi, Alex

AU - Smith, Kevin E.

AU - Panaccione, G.

AU - Torelli, P.

AU - Payne, D. J.

AU - Bourlange, A.

AU - Egdell, R. G.

PY - 2008/4/25

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AB - 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 3.75eV. First-principles theory shows that the upper valence bands of In2O3 exhibit a small dispersion and the conduction band minimum is positioned at Γ. However, direct optical transitions give a minimal dipole intensity until 0.8eV below the valence band maximum. The results set an upper limit on the fundamental band gap of 2.9eV.

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Nature of the band gap of In2O3 revealed by first-principles calculations and X-ray spectroscopy

Abstract

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