Phys. Rev. B 78, 155424 (2008) [7 pages]

Stabilization mechanisms of polar surfaces: ZnO surfaces

Abstract

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Mao-Hua Du¹, S. B. Zhang², J. E. Northrup³, and Steven C. Erwin⁴
¹Materials Science and Technology Division and Center for Radiation Detection Materials and Systems, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, USA
²Department of Physics, Applied Physics, and Astronomy, Rensselaer Polytechnic Institute, Troy, New York 12180, USA
³Palo Alto Research Center, 3333 Coyote Hill Road, Palo Alto, California 94304, USA
⁴Center for Computational Materials Science, Naval Research Laboratory, Washington, DC 20375, USA

Received 2 April 2008; revised 26 September 2008; published 23 October 2008

First-principles calculations reveal two mechanisms that compete to determine the structure of ZnO polar surfaces. One is the electron-counting rule, which favors semiconducting surfaces. The other is the large ZnO cohesive energy, which favors unreconstructed metallic surfaces with 1×1 periodicity. Their close competition results in crossovers in the preferred surface structure as the oxygen chemical potential is varied, consistent with a variety of surface morphologies observed under different experimental conditions.

Published by the American Physical Society

URL:

http://link.aps.org/doi/10.1103/PhysRevB.78.155424

DOI:

10.1103/PhysRevB.78.155424

PACS:

68.35.B−, 68.47.Gh

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Phys. Rev. B 78, 155424 (2008) [7 pages]

Stabilization mechanisms of polar surfaces: ZnO surfaces