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

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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.

Original languageEnglish
Article number167402
JournalPhysical review letters
Volume100
Issue number16
DOIs
Publication statusPublished - 2008 Apr 25

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)

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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), [167402]. https://doi.org/10.1103/PhysRevLett.100.167402