Regensburg 2002 – scientific programme
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SYOH: Organische Halbleiter
SYOH 7: Poster
SYOH 7.18: Poster
Monday, March 11, 2002, 18:00–21:00, C
DFTB simulations of organic PTCDA molecules on the S-passivated GaAs(100) surface — •Bernadett Szűcs1, Zoltán Hajnal1, Reinhard Scholz2, and Thomas Frauenheim1 — 1University of Paderborn, Paderborn, Germany — 2University of Technology, Chemnitz, Germany
3,4,9,10-perylene tetracarboxylic dianhydride (PTCDA) molecule crystals deposited on sulfur passivated GaAs show very good structural quality. This makes them one of the most promising candidates for future optoelectronic applications.
In this work we peresent density functional based tight-binding (DFTB) simulations of the structure, energetics and vibrational properties of PTCDA molecules adsorbed on the GaAs(100):S-surface.
This research project is part of the DIODE Human Potential Research Training Network of EU.