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Band structure of indium oxide: Indirect versus direct band gap

Erhart, Paul ; Klein, Andreas ; Egdell, Russell G. ; Albe, Karsten (2022):
Band structure of indium oxide: Indirect versus direct band gap. (Publisher's Version)
In: Physical Review B, 75 (15), American Physical Society, ISSN 2469-9950, e-ISSN 2469-9969,
DOI: 10.26083/tuprints-00021099,
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Item Type: Article
Origin: Secondary publication service
Status: Publisher's Version
Title: Band structure of indium oxide: Indirect versus direct band gap
Language: English
Abstract:

The nature of the band gap of indium oxide is still a matter of debate. Based on optical measurements the presence of an indirect band gap has been suggested, which is 0.9 to 1.1eV smaller than the direct band gap at the Γ point. This could be caused by strong mixing of O 2p and In 4d orbitals off Γ. We have performed extensive density functional theory calculations using the LDA+U and the GGA+U methods to elucidate the contribution of the In 4d states and the effect of spin-orbit coupling on the valence band structure. Although an indirect band gap is obtained, the energy difference between the overall valence band maximum and the highest occupied level at the Γ point is less than 50 meV. It is concluded that the experimental observation cannot be related to the electronic structure of the defect free bulk material.

Journal or Publication Title: Physical Review B
Journal volume: 75
Issue Number: 15
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 > Materials Modelling
11 Department of Materials and Earth Sciences > Material Science > Surface Science
DFG-Collaborative Research Centres (incl. Transregio) > Collaborative Research Centres > CRC 595: Electrical fatigue > C - Modelling > Subproject C2: Atomistic computer simulations of defects and their mobility in metal oxides
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: 19 Apr 2022 13:30
Last Modified: 19 Apr 2022 13:31
DOI: 10.26083/tuprints-00021099
Corresponding Links:
URN: urn:nbn:de:tuda-tuprints-210991
URI: https://tuprints.ulb.tu-darmstadt.de/id/eprint/21099
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