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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.
In: Physical Review B, 2007, 75 (15)
doi: 10.26083/tuprints-00021099
Article, Secondary publication, Publisher's Version

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Item Type: Article
Type of entry: Secondary publication
Title: Band structure of indium oxide: Indirect versus direct band gap
Language: English
Date: 2022
Place of Publication: Darmstadt
Year of primary publication: 2007
Publisher: American Physical Society
Journal or Publication Title: Physical Review B
Volume of the journal: 75
Issue Number: 15
Collation: 4 Seiten
DOI: 10.26083/tuprints-00021099
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Origin: Secondary publication service
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.

Status: Publisher's Version
URN: urn:nbn:de:tuda-tuprints-210991
Classification DDC: 500 Science and mathematics > 530 Physics
600 Technology, medicine, applied sciences > 620 Engineering and machine engineering
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: 03 Feb 2023 11:19
URI: https://tuprints.ulb.tu-darmstadt.de/id/eprint/21099
PPN: 504270109
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