Stabilization Principles for Polar Surfaces of ZnO

Autor(en)

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

Abstrakt

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(en)

Computergestützte Materialphysik

Externe Organisation(en)

Aarhus University, Haldor Topsøe

Journal

ACS Nano

Band

5

Seiten

5987-5994

Anzahl der Seiten

8

ISSN

1936-0851

DOI

https://doi.org/10.1021/nn2017606

Publikationsdatum

2011

Peer-reviewed

Ja

ÖFOS 2012

103018 Materialphysik

Link zum Portal

https://ucrisportal.univie.ac.at/de/publications/a1efd885-532d-4f60-8eac-af7c90a20027