Novel Stabilization Mechanism on Polar Surfaces: ZnO(0001)-Zn

Olga Dulub, Ulrike Diebold, and G. Kresse
Phys. Rev. Lett. 90, 016102 – Published 8 January 2003

Abstract

The (1×1) terminated (0001)-Zn surface of wurtzite ZnO was investigated with scanning tunneling microscopy. The surface is characterized by the presence of nanosized islands with a size-dependent shape and triangular holes with single-height, O-terminated step edges. It is proposed that the resulting overall decrease of the surface Zn concentration stabilizes this polar surface. Ab initio calculations of test geometries predict triangularly shaped reconstructions over a wide range of oxygen and hydrogen chemical potentials. The formation of these reconstructions appears to be electrostatically driven.

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  • Received 11 September 2002

DOI:https://doi.org/10.1103/PhysRevLett.90.016102

©2003 American Physical Society

Authors & Affiliations

Olga Dulub1, Ulrike Diebold1,*, and G. Kresse2

  • 1Department of Physics, Tulane University, New Orleans, Louisiana 70118
  • 2Institut für Materialphysik and Centre for Computational Materials Science, Universität Wien, A-1090 Wien, Austria

  • *Electronic address: diebold@tulane.edu

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Vol. 90, Iss. 1 — 10 January 2003

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