Ultrathin oxides: bulk-oxide-like model surfaces or unique films?
To better understand the electronic and chemical properties of wide-gap oxide surfaces at the atomic scale, experimental work has focused on epitaxial films on metal substrates. Recent findings show that these films are considerably thinner than previously thought. This raises doubts about the transferability of the results to surface properties of thicker films and bulk crystals. By means of density-functional theory and approximate GW corrections for the electronic spectra we demonstrate for three characteristic wide-gap oxides (silica, alumina, and hafnia) the influence of the substrate and highlight critical differences between the ultrathin films and surfaces of bulk materials. Our results imply that monolayer-thin oxide films have rather unique properties.
Freysoldt
Christoph
C
Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195, Berlin, Germany.
Rinke
Patrick
P
Scheffler
Matthias
M
D000537:Aluminum Oxide; D008670:Metals / Q000737:chemistry; D009930:Organic Chemicals; D010087:Oxides / Q000737:chemistry; D013499:Surface Properties
D008670:Metals; D009930:Organic Chemicals; D010087:Oxides; D000537:Aluminum Oxide