Stabilization Principles for Polar Surfaces of ZnO
- Author(s)
- Jeppe V. Lauritsen, Soeren Porsgaard, Morten K. Rasmussen, Mona C. R. Jensen, Ralf Bechstein, Kristoffer Meinander, Bjerne S. Clausen, Stig Helveg, Roman Wahl, Georg Kresse, Flemming Besenbacher
- Abstract
ZnO is a wide band gap metal oxide with a very interesting combination of semiconducting, transparent optical and catalytic properties. Recently, an amplified interest in ZnO has appeared due to the impressive progress made in nanofabrication of tailored ZnO nanostructures and functional surfaces. However, the fundamental principles governing the structure of even the clean low-index ZnO surfaces have not been adequately explained. From an interplay of high-resolution scanning probe microscopy (SPM), X-ray photoelectron spectroscopy (XPS), near edge X-ray absorption fine structure (NEXAFS) spectroscopy experiments, and density functional theory (DFT) calculations, we identify here a group of hitherto unresolved surface structures which stabilize the clean polar 0-terminated Zn0(000 (1) over bar) surface. The found honeycomb structures are truly remarkable since their existence deviates from expectations using a conventional electrostatic model which applies to the opposite Zn-terminated (0001) surface. As a common principle, the differences for the clean polar Zn0 surfaces are explained by a higher bonding flexibility of the exposed 3-fold coordinated surface Zn atoms as compared to 0 atoms.
- Organisation(s)
- Computational Materials Physics
- External organisation(s)
- Aarhus University, Haldor Topsøe
- Journal
- ACS Nano
- Volume
- 5
- Pages
- 5987-5994
- No. of pages
- 8
- ISSN
- 1936-0851
- DOI
- https://doi.org/10.1021/nn2017606
- Publication date
- 2011
- Peer reviewed
- Yes
- Austrian Fields of Science 2012
- 103018 Materials physics
- Portal url
- https://ucris.univie.ac.at/portal/en/publications/stabilization-principles-for-polar-surfaces-of-zno(a1efd885-532d-4f60-8eac-af7c90a20027).html