Erhart, Paul ; Klein, Andreas ; Albe, Karsten (2005)
First-principles study of the structure and stability of oxygen defects in zinc oxide.
In: Physical Review B, 72 (8)
doi: 10.1103/PhysRevB.72.085213
Article, Bibliographie
This is the latest version of this item.
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 ; Klein, Andreas ; Albe, Karsten |
| Type of entry: | Bibliographie |
| Title: | First-principles study of the structure and stability of oxygen defects in zinc oxide |
| Language: | English |
| Date: | 16 August 2005 |
| Publisher: | American Physical Society |
| Journal or Publication Title: | Physical Review B |
| Volume of the journal: | 72 |
| Issue Number: | 8 |
| DOI: | 10.1103/PhysRevB.72.085213 |
| Corresponding Links: | |
| 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. |
| Additional Information: | SFB 595 Cooperation C2, D3 |
| 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 |
| Last Modified: | 03 Jul 2024 02:19 |
| PPN: | |
| Funders: | We acknowledge financial support through the Sonderforschungsbereich 595 “Fatigue in functional materials” of the Deutsche Forschungsgemeinschaft. |
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| Suche nach Titel in: | TUfind oder in Google |
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First-principles study of the structure and stability of oxygen defects in zinc oxide. (deposited 20 Apr 2022 12:13)
- First-principles study of the structure and stability of oxygen defects in zinc oxide. (deposited 16 Aug 2011 13:32) [Currently Displayed]
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