Simulation of reconstructions of the polar ZnO(0001) surfaces

H. Meskine, P. A. Mulheran

Research output: Contribution to journalArticle

22 Citations (Scopus)

Abstract

Surface reconstructions on the polar ZnO(0001) surface are investigated using empirical potential models. Several possible reconstructions based around triangular motifs are investigated. The quenching of the dipole moment in the material dominates the energetics of the surface patterns so that no one particular size of surface triangular island or pit is strongly favored. We employ Monte Carlo simulations to explore which patterns emerge from a high-temperature quench and during deposition of additional ZnO monolayers. The simulations show that a range of triangular islands and pits evolve in competition with one another. The surface patterns we discover are qualitatively similar to those observed experimentally.

LanguageEnglish
Article number165430
Pages-
Number of pages7
JournalPhysical Review B
Volume84
Issue number16
DOIs
Publication statusPublished - 20 Oct 2011

Fingerprint

Reconstruction (structural)
simulation
Surface reconstruction
Dipole moment
Quenching
Monolayers
dipole moments
quenching
Temperature

Keywords

  • zinc-oxide
  • Ewald summation
  • slab geometry
  • silver
  • ZnO monolayers

Cite this

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Simulation of reconstructions of the polar ZnO(0001) surfaces. / Meskine, H.; Mulheran, P. A.

In: Physical Review B, Vol. 84, No. 16, 165430, 20.10.2011, p. -.

Research output: Contribution to journalArticle

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