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Diffusion of zinc vacancies and interstitials in zinc oxide

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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