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

Walsh, Aron ; Silva, Juarez L. F. Da ; Wei, Su-Huai ; Körber, C. ; Klein, Andreas ; Piper, L. F. J. ; DeMasi, Alex ; Smith, Kevin E. ; Panaccione, G. ; Torelli, P. ; Payne, D. J. ; Bourlange, A. ; Egdell, R. G. (2022):
Nature of the Band Gap of In₂O₃ Revealed by First-Principles Calculations and X-Ray Spectroscopy. (Publisher's Version)
In: Physical Review Letters, 100 (16), American Physical Society, ISSN 0031-9007, e-ISSN 1079-7114,
DOI: 10.26083/tuprints-00021183,
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Item Type: Article
Origin: Secondary publication service
Status: Publisher's Version
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 Γ. 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
Journal volume: 100
Issue Number: 16
Publisher: American Physical Society
Collation: 4 Seiten
Classification DDC: 500 Naturwissenschaften und Mathematik > 530 Physik
600 Technik, Medizin, angewandte Wissenschaften > 620 Ingenieurwissenschaften
Divisions: 11 Department of Materials and Earth Sciences > Material Science > Surface Science
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: 22 Apr 2022 11:11
Last Modified: 22 Apr 2022 11:12
DOI: 10.26083/tuprints-00021183
Corresponding Links:
URN: urn:nbn:de:tuda-tuprints-211834
URI: https://tuprints.ulb.tu-darmstadt.de/id/eprint/21183
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