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DS: Fachverband Dünne Schichten

DS 9: Poster: Synthesis of Nanostructured Films by Self-organization, Thermoelectric Thin Films and Nanostructures, High-k and Low-k Dielectrics, Layer Deposition Processes, Layer Growth, Layer Properties, Application of Thin Films, Surface Modification, Hard and Superhard Coatings, Metal Layers

DS 9.48: Poster

Montag, 22. März 2010, 15:00–17:30, Poster D1

Ab initio investigations of ZnO/ZnS interfaces — •Michael Bachmann, Robert Henrich, and Christian Heiliger — I. Physikalisches Institut, Justus Liebig University Giessen, D-35392, Germany

ZnO/ZnS nanostructures are a promising material for thermoelectric applications due to the expectation of a strong phonon scattering at the interface but a high transmission of electrons through the interface. Therefore, the atomic positions, the coupling of the atoms, and the electronic states at the interface are of special interest. We present ab initio calculations of ZnO/ZnS interfaces in wurzite structure for different boundary conditions based on a pseudopotential method. We calculate the equilibrium positions of the atoms at the interface and the coupling between them.(SPP 1386)