Erhart, Paul ; Albe, Karsten (2006)
First-principles study of migration mechanisms and diffusion of oxygen in zinc oxide.
In: Physical Review B, 73 (11)
doi: 10.1103/PhysRevB.73.115207
Artikel, Bibliographie
Kurzbeschreibung (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.
| Typ des Eintrags: | Artikel |
|---|---|
| Erschienen: | 2006 |
| Autor(en): | Erhart, Paul ; Albe, Karsten |
| Art des Eintrags: | Bibliographie |
| Titel: | First-principles study of migration mechanisms and diffusion of oxygen in zinc oxide |
| Sprache: | Englisch |
| Publikationsjahr: | 22 März 2006 |
| Verlag: | American Physical Society |
| Titel der Zeitschrift, Zeitung oder Schriftenreihe: | Physical Review B |
| Jahrgang/Volume einer Zeitschrift: | 73 |
| (Heft-)Nummer: | 11 |
| DOI: | 10.1103/PhysRevB.73.115207 |
| Kurzbeschreibung (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. |
| Zusätzliche Informationen: | SFB 595 C2 |
| Fachbereich(e)/-gebiet(e): | 11 Fachbereich Material- und Geowissenschaften > Materialwissenschaft > Fachgebiet Materialmodellierung Zentrale Einrichtungen DFG-Sonderforschungsbereiche (inkl. Transregio) > Sonderforschungsbereiche > SFB 595: Elektrische Ermüdung DFG-Sonderforschungsbereiche (inkl. Transregio) > Sonderforschungsbereiche > SFB 595: Elektrische Ermüdung > C - Modellierung DFG-Sonderforschungsbereiche (inkl. Transregio) > Sonderforschungsbereiche > SFB 595: Elektrische Ermüdung > C - Modellierung > Teilprojekt C2: Atomistische Computersimulationen von Defekten und deren Bewegung in Metalloxiden 11 Fachbereich Material- und Geowissenschaften > Materialwissenschaft 11 Fachbereich Material- und Geowissenschaften DFG-Sonderforschungsbereiche (inkl. Transregio) > Sonderforschungsbereiche DFG-Sonderforschungsbereiche (inkl. Transregio) |
| Hinterlegungsdatum: | 16 Aug 2011 13:30 |
| Letzte Änderung: | 05 Mär 2013 09:51 |
| PPN: | |
| Sponsoren: | 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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