Berlin 2015 – scientific programme
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O: Fachverband Oberflächenphysik
O 34: Metal Substrates: Structure, Epitaxy and Growth
O 34.2: Poster
Tuesday, March 17, 2015, 18:15–21:00, Poster A
Large potential steps at weakly interacting metal-insulator interfaces — •Menno Bokdam1,2, Geert Brocks1, and Paul J. Kelly1 — 1Faculty of Science and Technology and MESA+ Institute for Nanotechnology, University of Twente, Computational Materials Science, Enschede, The Netherlands — 2Faculty of Physics, University of Vienna, Computational Materials Physics, Vienna, Austria
Potential steps exceeding 1 eV are regularly formed at metal|insulator interfaces, even when the interaction between the materials at the interface is weak physisorption. From first-principles calculations on metal|h-BN interfaces we show that these potential steps are only indirectly sensitive to the interface bonding through the dependence of the binding energy curves on the van der Waals interaction. Exchange repulsion forms the main contribution to the interface potential step in the weakly interacting regime, which we show with a simple model based upon a symmetrized product of metal and h-BN wave functions. In the strongly interacting regime, the interface potential step is reduced by chemical bonding.