Erhart, Paul and Albe, Karsten (2006):
First-principles study of migration mechanisms and diffusion of oxygen in zinc oxide.
In: Physical Review B, American Physical Society, pp. 115207-1, 73, (11), ISSN 1098-0121,
[Online-Edition: http://dx.doi.org/10.1103/PhysRevB.73.115207],
[Article]
Abstract
We have performed density-functional theory calculations in conjunction with the climbing image nudged elastic band method in order to study the self-diffusion of oxygen in zinc oxide. To this end, we have derived the complete set of migration paths for vacancies as well as interstitials in wurtzite crystals and deduced expressions which provide the link to experimentally accessible tracer diffusion coefficients. The calculated migration barriers are consistent with annealing experiments on irradiated samples. We find that vacancy and interstitialcy mechanisms dominate under zinc and oxygen-rich conditions, respectively. This refutes the belief that vacancy mechanisms can be operational in experiments in oxygen-rich atmosphere. Our results provide the basis for the (re-)interpretation of diffusion experiments, and pave the way towards the development of reliable continuum models for device simulation.
| Item Type: | Article |
|---|---|
| Erschienen: | 2006 |
| Creators: | Erhart, Paul and Albe, Karsten |
| Title: | First-principles study of migration mechanisms and diffusion of oxygen in zinc oxide |
| Language: | English |
| Abstract: | We have performed density-functional theory calculations in conjunction with the climbing image nudged elastic band method in order to study the self-diffusion of oxygen in zinc oxide. To this end, we have derived the complete set of migration paths for vacancies as well as interstitials in wurtzite crystals and deduced expressions which provide the link to experimentally accessible tracer diffusion coefficients. The calculated migration barriers are consistent with annealing experiments on irradiated samples. We find that vacancy and interstitialcy mechanisms dominate under zinc and oxygen-rich conditions, respectively. This refutes the belief that vacancy mechanisms can be operational in experiments in oxygen-rich atmosphere. Our results provide the basis for the (re-)interpretation of diffusion experiments, and pave the way towards the development of reliable continuum models for device simulation. |
| Journal or Publication Title: | Physical Review B |
| Volume: | 73 |
| Number: | 11 |
| Publisher: | American Physical Society |
| Divisions: | 11 Department of Materials and Earth Sciences > Material Science > Materials Modelling 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 11 Department of Materials and Earth Sciences > Material Science 11 Department of Materials and Earth Sciences DFG-Collaborative Research Centres (incl. Transregio) > Collaborative Research Centres DFG-Collaborative Research Centres (incl. Transregio) |
| Date Deposited: | 16 Aug 2011 13:30 |
| Official URL: | http://dx.doi.org/10.1103/PhysRevB.73.115207 |
| Additional Information: | SFB 595 C2 |
| Identification Number: | doi:10.1103/PhysRevB.73.115207 |
| Funders: | This project was funded by the Sonderforschungsbereich 595 “Fatigue in functional materials” of the Deutsche Forschungsgemeinschaft., We also acknowledge financial support through a bilateral travel program funded by the German foreign exchange server �DAAD�. |
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