Stability of Polar Oxide Surfaces

A. Wander, F. Schedin, P. Steadman, A. Norris, R. McGrath, T. S. Turner, G. Thornton, and N. M. Harrison
Phys. Rev. Lett. 86, 3811 – Published 23 April 2001
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Abstract

The structures of the polar surfaces of ZnO are studied using ab initio calculations and surface x-ray diffraction. The experimental and theoretical relaxations are in good agreement. The polar surfaces are shown to be very stable; the cleavage energy for the (0001)-Zn and (0001¯)O surfaces is 4.0J/m2 comparable to 2.32J/m2 for the most stable nonpolar (1010) surface. The surfaces are stabilized by an electronic mechanism involving the transfer of 0.17 electrons between them. This leads to 2D metallic surface states, which has implications for the use of the material in gas sensing and catalytic applications.

  • Received 7 August 2000

DOI:https://doi.org/10.1103/PhysRevLett.86.3811

©2001 American Physical Society

Authors & Affiliations

A. Wander1, F. Schedin2, P. Steadman3, A. Norris4, R. McGrath4, T. S. Turner1, G. Thornton2, and N. M. Harrison1,5

  • 1CLRC, Daresbury Laboratory, Daresbury, Warrington, WA4 4AD, United Kingdom
  • 2Surface Science Centre and Chemistry Department, Manchester University, Manchester M13 9PL, United Kingdom
  • 3ESRF, B.P. 220, F-38043 Grenoble Cedex, France
  • 4Surface Science Centre, Liverpool University, Liverpool L69 3BX, United Kingdom
  • 5Department of Chemistry, Imperial College of Science and Technology, London, SW7 2AY, United Kingdom

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Vol. 86, Iss. 17 — 23 April 2001

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