Influence of hydrogen on the structure and stability of ultra-thin ZnO on metal substrates
Loading...
Access rights
openAccess
publishedVersion
URL
Journal Title
Journal ISSN
Volume Title
A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
This publication is imported from Aalto University research portal.
View publication in the Research portal (opens in new window)
View/Open full text file from the Research portal (opens in new window)
View publication in the Research portal (opens in new window)
View/Open full text file from the Research portal (opens in new window)
Authors
Date
2015
Department
Major/Subject
Mcode
Degree programme
Language
en
Pages
Series
Applied Physics Letters, Volume 106, issue 13, pp. 1-4
Abstract
We investigate the atomic and electronic structure of ultra-thin ZnO films (1 to 4 layers) on the (111) surfaces of Ag, Cu, Pd, Pt, Ni, and Rh by means of density-functional theory. The ZnO monolayer is found to adopt an α-BN structure on the metal substrates with coincidence structures in good agreement with experiment. Thicker ZnO layers change into a wurtzite structure. The films exhibit a strong corrugation, which can be smoothed by hydrogen (H) adsorption. An H over-layer with 50% coverage is formed at chemical potentials that range from low to ultra-high vacuum H2 pressures. For the Ag substrate, both α-BN and wurtzite ZnO films are accessible in this pressure range, while for Cu, Pd, Pt, Rh, and Ni wurtzite films are favored. The surface structure and the density of states of these H passivated ZnO thin films agree well with those of the bulk ZnO(0001¯)−2×1−H surface.Description
Keywords
density functional theory, hydrogen, metal supported, surface science, ZnO
Other note
Citation
Bieniek, B, Hofmann, O & Rinke, P 2015, ' Influence of hydrogen on the structure and stability of ultra-thin ZnO on metal substrates ', Applied Physics Letters, vol. 106, no. 13, 131602, pp. 1-4 . https://doi.org/10.1063/1.4917015