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DS: Fachverband Dünne Schichten

DS 53: Postersession DS/HL

DS 53.7: Poster

Donnerstag, 10. März 2016, 16:00–19:00, Poster A

Intermediate tin oxide phases from first principles — Bianca Eifert and •Christian Heiliger — Institut für Theoretische Physik, Justus Liebig University Gießen, D-35392, Germany

The two stable tin oxides, SnO and SnO₂, are semiconductors with bandgaps of different types and sizes. Both of them are therefore of great interest for applications, and may even be used together for tin-only devices. It has also been known for over a century that when SnO disproportionates, mixed-valence oxides of other stoichiometries can be formed as intermediates. These phases are also accessible from elementary precursors, for instance through thin-film deposition techniques. The intermediate oxides have, however, eluded conclusive analysis in the past. Using density functional theory (DFT) and phonon calculations, we can predict the electronic structures and Raman spectra for different candidate crystal structures. Comparing these new insights with experimental results, we are now able to determine the identity and properties of the intermediate tin oxide.