Stabilizing reconstruction induced by O protrusions of the ZnO (0001) polar surface

Yu Li, Bolong Huang, Rui-Qin Zhang*, Zijing Lin*, Michel A. Van Hove*

*Corresponding author for this work

Research output: Contribution to journalJournal articlepeer-review

2 Citations (Scopus)
12 Downloads (Pure)


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. This journal is

Original languageEnglish
Pages (from-to)54249-54255
Number of pages7
JournalRSC Advances
Issue number97
Publication statusPublished - 2014

Scopus Subject Areas

  • Chemistry(all)
  • Chemical Engineering(all)


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