Communication: The reason why +c ZnO surface is less stable than -c ZnO surface: First-principles calculation

Seitaro Ito, Tomomi Shimazaki, Momoji Kubo, Hideomi Koinuma, Masatomo Sumiya

Research output: Contribution to journalArticle

6 Citations (Scopus)

Abstract

It has been experimentally shown that an O(-c)-polar ZnO surface is more stable than a Zn(+c)-polar surface in H 2 ambient. We applied first-principles calculations to investigating the polarity dependence on the stability at the electronic level. The calculations revealed that the -c surface terminated with H atom was stable maintaining a wurtzite structure, whereas the +c surface was unstable due to the change of coordination numbers of Zn at the topmost surface from four (wurtzite) to six (rock salt). This causes the generation of O 2 molecules, resulting in instability at the +c surface.

Original languageEnglish
Article number241103
JournalJournal of Chemical Physics
Volume135
Issue number24
DOIs
Publication statusPublished - 2011 Dec 28

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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