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Article
Oxygen vacancy diffusion in bare ZnO nanowires
Nanoscale
  • Bei Deng, Department of Physics and Materials Science, City University of Hong Kong, Hong Kong SAR, China
  • Andreia Luisa Da Rosa, BCCMS, Universit¨at Bremen, FB1/NW1, 28359 Bremen, Germany
  • Th. Frauenheim, BCCMS, Universit¨at Bremen, FB1/NW1, 28359 Bremen, Germany
  • J. P. Xiao, BCCMS, Universit¨at Bremen, FB1/NW1, 28359 Bremen, Germany
  • X. Q. Shi, Department of Physics, South University of Science and Technology of China, Shenzhen, China
  • R. Q. Zhang, Department of Physics and Materials Science, City University of Hong Kong, Hong Kong SAR, China.
  • Michel Andre Van Hove, Hong Kong Baptist University
Document Type
Journal Article
Disciplines
Abstract
Oxygen vacancies (VO) are known to be common native defects in zinc oxide (ZnO) and to play important roles in many applications. Based on density functional theory, we present a study for the migration of oxygen vacancies in ultra-thin ZnO nanowires (NWs). We find that under equilibrium growth conditions VO has a higher formation energy (Ef) inside the wire than that at shallow sites and surface sites, with different geometric relaxations and structural reconstructions. The migration of VO has lower barriers in the NW than in the bulk and is found to be energetically favorable in the direction from the bulk to the surface. These results imply a higher concentration of VO at surface sites and also a relative ease of diffusion in the NW structure. Our results support the previous experimental observations and are important for the development of ZnO-based devices in photocatalysis and optoelectronics.
Publication Year
2014
Publisher
Royal Society of Chemistry
Referreed
1
DOI
10.1039/C4NR03582H
Citation Information
Bei Deng, Andreia Luisa Da Rosa, Th. Frauenheim, J. P. Xiao, et al.. "Oxygen vacancy diffusion in bare ZnO nanowires" Nanoscale Vol. 6 Iss. 20 (2014) p. 11882 - 11886 ISSN: 20403372
Available at: http://works.bepress.com/mavanhove/15/