title: Counterintuitive Reconstruction of the Polar O-Terminated ZnO Surface with Zinc Vacancies and Hydrogen.
abstract: Understanding the structure of ZnO surface reconstructions and their resultant properties is crucial to the rational design of ZnO-containing devices ranging from optoelectronics to catalysts. Here, we are motivated by recent experimental work that showed a new surface reconstruction containing Zn vacancies ordered in a Zn(3 × 3) pattern in the subsurface of (0001)-O-terminated ZnO. Reconstruction with Zn vacancies on (0001)-O is surprising and counterintuitive because Zn vacancies enhance the surface dipole rather than reduce it. In this work, we show using density functional theory (DFT) that subsurface Zn vacancies can form on (0001)-O when coupled with adsorption of surface H and are in fact stable under a wide range of common conditions. We also show that these vacancies have a significant ordering tendency and that Sb-doping-created subsurface inversion domain boundaries (IDBs) enhance the driving force of Zn vacancy alignment into large domains of the Zn(3 × 3) reconstruction.
authors: Department of Materials Science and Engineering, University of Wisconsin-Madison , Madison, Wisconsin 53706, United States.
authors: Ryan
authors: R
authors: Jacobs
authors: School of Materials Science and Engineering, Beijing Institute of Technology , No. 5 Yard, Zhong Guan Cun South Street, Haidian District, Beijing 100081, People's Republic of China.
authors: Bing
authors: B
authors: Zheng
authors: University of Michigan , 2300 Hayward Street, Ann Arbor, Michigan 48109, United States.
authors: Brian
authors: B
authors: Puchala
authors: Department of Materials Science and Engineering, University of Wisconsin-Madison , Madison, Wisconsin 53706, United States.
authors: Paul M
authors: PM
authors: Voyles
authors: Chalmers University of Technology , Gothenburg, Sweden SE-412 96.
authors: Andrew B
authors: AB
authors: Yankovich
authors: Department of Materials Science and Engineering, University of Wisconsin-Madison , Madison, Wisconsin 53706, United States.
authors: Dane
authors: D
authors: Morgan