Institute of Computational and Theoretical Studies
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.
Source Publication Title
Royal Society of Chemistry
Link to Publisher's Edition
Li, Yu, Bolong Huang, Rui-Qin Zhang, Zijing Lin, and Michel Andre Van Hove. "Stabilizing reconstruction induced by O protrusions of the ZnO (0001) polar surface." RSC Advances 4.97 (2014): 54249-54255.