Stabilizing reconstruction induced by O protrusions of the ZnO (0001) polar surfaceRSC Advances
Document TypeJournal Article
AbstractThe 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.
PublisherRoyal Society of Chemistry
Citation InformationYu Li, Bolong Huang, Rui-Qin Zhang, Zijing Lin, et al.. "Stabilizing reconstruction induced by O protrusions of the ZnO (0001) polar surface" RSC Advances Vol. 4 Iss. 97 (2014) p. 54249 - 54255 ISSN: 20462069
Available at: http://works.bepress.com/mavanhove/49/