Regensburg 2013 – wissenschaftliches Programm

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SYES: Symposium Frontiers of Electronic Structure Theory: Discovery of Novel Functional Materials

SYES 1: Symposium Frontiers of Electronic Structure Theory: Discovery of Novel Functional Materials (SYES)

SYES 1.2: Hauptvortrag

Freitag, 15. März 2013, 10:00–10:30, H1

Describing, understanding, and discovering hybrid materials from first principles — •Claudia Draxl — Humboldt-Universität zu Berlin, Berlin, Germany

Hybrid materials are most exciting as one can expect new properties arising at the interface, which are absent in either of the building blocks. At the same time, they represent challenging cases for electronic-structure theory. Methods that turned out useful for describing one side may not be applicable for the other one, and they are likely to fail for the interfaces. For selected examples of organic/inorganic hybrid interfaces for light emitting applications and photovoltaics, I will present structural properties, electronic bands, and optical excitation spectra as obtained from density-functional theory and many-body perturbation theory. They will highlight which properties can be reliably computed for such materials. It needs to be also discussed, however, what is missing to reach predictive power on a quantitative level and, thus, open a perspective towards the discovery of new materials.