Document Type

Journal Article

Department/Unit

Institute of Computational and Theoretical Studies

Abstract

The stability of the ZnO polar surfaces which is crucial for their applications is still being debated intensely. Here, we demonstrate that O extrusion outside the outermost bilayer is a universal reconstruction behavior of the Zn-terminated (0001) surface (with or without terraces) to compensate the well-known instability of such polar surfaces. The study is based on first-principles energetics of several atomic reconstruction configurations that emerge spontaneously in ab initio molecular dynamics simulations, including on-site O extrusions, O interstitials and O extrusions as adatoms at hollow sites, compared with previously proposed O-rich compensation models with O adatoms and Zn vacancies. The O extrusion process is specifically favored for Zn-rich environments, which provides a theoretical support for investigating the defect-process of a ZnO polar surface.

Publication Year

2014

Journal Title

RSC Advances

Volume number

4

Issue number

97

Publisher

Royal Society of Chemistry

First Page (page number)

54249

Last Page (page number)

54255

Referreed

1

DOI

10.1039/C4RA11436A

ISSN (print)

20462069

Included in

Physics Commons

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