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Article
Stabilizing reconstruction induced by O protrusions of the ZnO (0001) polar surface
RSC Advances
  • Yu Li, Department of Physics, University of Science and Technology of China, Hefei, China
  • Bolong Huang, Department of Physics and Materials Science, City University of Hong Kong, Hong Kong SAR, China
  • Rui-Qin Zhang, Department of Physics and Materials Science, City University of Hong Kong, Hong Kong SAR, China
  • Zijing Lin, Department of Physics, University of Science and Technology of China, Hefei, China.
  • Michel Andre Van Hove, Hong Kong Baptist University
Document Type
Journal Article
Disciplines
Abstract
The stability of the ZnO polar surfaces which is crucial for their applications is still being debated intensely. Here, we demonstrate that O extrusion outside the outermost bilayer is a universal reconstruction behavior of the Zn-terminated (0001) surface (with or without terraces) to compensate the well-known instability of such polar surfaces. The study is based on first-principles energetics of several atomic reconstruction configurations that emerge spontaneously in ab initio molecular dynamics simulations, including on-site O extrusions, O interstitials and O extrusions as adatoms at hollow sites, compared with previously proposed O-rich compensation models with O adatoms and Zn vacancies. The O extrusion process is specifically favored for Zn-rich environments, which provides a theoretical support for investigating the defect-process of a ZnO polar surface.
Publication Year
2014
Publisher
Royal Society of Chemistry
Referreed
1
DOI
10.1039/C4RA11436A
Citation Information
Yu Li, Bolong Huang, Rui-Qin Zhang, Zijing Lin, et al.. "Stabilizing reconstruction induced by O protrusions of the ZnO (0001) polar surface" RSC Advances Vol. 4 Iss. 97 (2014) p. 54249 - 54255 ISSN: 20462069
Available at: http://works.bepress.com/mavanhove/49/