Ab initio study on preferred growth of ZnO

First principles density functional theory was used to determine the ZnO preferred orientation. We report that the (2 (1) over bar (1) over bar 0)-oriented ZnO surface is more stable than others. ZnO will changes its preferred orientation from (2 (1) over bar (1) over bar 0) to O-terminated (0 0 0 1) under O-rich conditions. In addition, our results show that the O-terminated ZnO (0 0 0 1) polar surface is the preferred termination of the ZnO (0 0 0 1) surface. Moreover, the [1 1 (2) over bar l] direction of ZnO films is the epitaxial strain stabilized orientation for initiating ZnO {1 1 (2) over bar l} planes. (C) 2010 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.