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First-principles study of the structure and stability of oxygen defects in zinc oxide

Erhart, Paul ; Klein, Andreas ; Albe, Karsten (2022):
First-principles study of the structure and stability of oxygen defects in zinc oxide. (Publisher's Version)
In: Physical Review B, 72 (8), American Physical Society, ISSN 2469-9950, e-ISSN 2469-9969,
DOI: 10.26083/tuprints-00021170,
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Item Type: Article
Origin: Secondary publication service
Status: Publisher's Version
Title: First-principles study of the structure and stability of oxygen defects in zinc oxide
Language: English
Abstract:

A comparative study on the structure and stability of oxygen defects in ZnO is presented. By means of first-principles calculations based on local density functional theory we investigate the oxygen vacancy and different interstitial configurations of oxygen in various charge states. Our results reveal that dumbbell-like structures are thermodynamically the most stable interstitial configurations for neutral and positive charge states due to the formation of a strongly covalent oxygen–oxygen bond. For negative charge states the system prefers a split-interstitial configuration with two oxygen atoms in almost symmetric positions with respect to the associated perfect lattice site. The calculated defect formation energies imply that interstitial oxygen atoms may provide both donor- and acceptor-like defects.

Journal or Publication Title: Physical Review B
Journal volume: 72
Issue Number: 8
Publisher: American Physical Society
Collation: 7 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: 20 Apr 2022 12:13
Last Modified: 20 Apr 2022 12:14
DOI: 10.26083/tuprints-00021170
Corresponding Links:
URN: urn:nbn:de:tuda-tuprints-211709
URI: https://tuprints.ulb.tu-darmstadt.de/id/eprint/21170
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