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

Erhart, Paul and Klein, Andreas and Albe, Karsten (2005):
First-principles study of the structure and stability of oxygen defects in zinc oxide.
In: Physical Review B, American Physical Society, pp. 085213-1-085213-7, 72, (8), ISSN 1098-0121,
[Online-Edition: http://dx.doi.org/10.1103/PhysRevB.72.085213],
[Article]

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.

Item Type: Article
Erschienen: 2005
Creators: Erhart, Paul and Klein, Andreas and Albe, Karsten
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
Volume: 72
Number: 8
Publisher: American Physical Society
Divisions: 11 Department of Materials and Earth Sciences
11 Department of Materials and Earth Sciences > Material Science
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)
DFG-Collaborative Research Centres (incl. Transregio) > Collaborative Research Centres
Zentrale Einrichtungen
DFG-Collaborative Research Centres (incl. Transregio) > Collaborative Research Centres > CRC 595: Electrical fatigue
DFG-Collaborative Research Centres (incl. Transregio) > Collaborative Research Centres > CRC 595: Electrical fatigue > C - Modelling
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
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: 16 Aug 2011 13:32
Official URL: http://dx.doi.org/10.1103/PhysRevB.72.085213
Additional Information:

SFB 595 Cooperation C2, D3

Identification Number: doi:10.1103/PhysRevB.72.085213
Funders: We acknowledge financial support through the Sonderforschungsbereich 595 “Fatigue in functional materials” of the Deutsche Forschungsgemeinschaft.
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