Erhart, Paul and Albe, Karsten (2006):
Diffusion of zinc vacancies and interstitials in zinc oxide.
In: Applied Physics Letters, pp. 201918-1-201918-3, 88, (20), ISSN 00036951, [Online-Edition: http://dx.doi.org/10.1063/1.2206559],
[Article]
Abstract
The self-diffusion coefficient of zinc in ZnO is derived as a function of the chemical potential and Fermi level from first-principles calculations. Density functional calculations in combination with the climbing image-nudged elastic band method are used in order to determine migration barriers for vacancy, interstitial, and interstitialcy jumps. Zinc interstitials preferentially diffuse to second nearest neighbor positions. They become mobile at temperatures as low as 90–130 K and therefore allow for rapid defect annealing. Under predominantly oxygen-rich and n-type conditions self-diffusion occurs via a vacancy mechanism.
| Item Type: | Article |
|---|---|
| Erschienen: | 2006 |
| Creators: | Erhart, Paul and Albe, Karsten |
| Title: | Diffusion of zinc vacancies and interstitials in zinc oxide |
| Language: | English |
| Abstract: | The self-diffusion coefficient of zinc in ZnO is derived as a function of the chemical potential and Fermi level from first-principles calculations. Density functional calculations in combination with the climbing image-nudged elastic band method are used in order to determine migration barriers for vacancy, interstitial, and interstitialcy jumps. Zinc interstitials preferentially diffuse to second nearest neighbor positions. They become mobile at temperatures as low as 90–130 K and therefore allow for rapid defect annealing. Under predominantly oxygen-rich and n-type conditions self-diffusion occurs via a vacancy mechanism. |
| Journal or Publication Title: | Applied Physics Letters |
| Volume: | 88 |
| Number: | 20 |
| Uncontrolled Keywords: | zinc compounds, II-VI semiconductors, wide band gap semiconductors, self-diffusion, vacancies (crystal), interstitials, chemical potential, Fermi level, ab initio calculations, density functional theory, rapid thermal annealing |
| Divisions: | 11 Department of Materials and Earth Sciences > Material Science > Material Analytics 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 13:24 |
| Official URL: | http://dx.doi.org/10.1063/1.2206559 |
| Additional Information: | SFB 595 C2 |
| Identification Number: | doi:10.1063/1.2206559 |
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