Regensburg 2013 – scientific programme

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HL: Fachverband Halbleiterphysik

HL 50: Organic semiconductors

HL 50.3: Talk

Wednesday, March 13, 2013, 10:00–10:15, H13

DFT study of vibronic properties of fluorinated nickel phthalocyanine — •Davoud Pouladsaz — Max Planck Institute for the Physics of Complex Systems, Dresden, Germany

Due to their electronic, optical, and structural properties, metal–phthalocyanines, a class of organic semiconducting dye molecules, have attracted considerable attention for their wide range of application including chemical sensors and photovoltaic devices, for which fundamental understanding of charge transport properties of the molecules is crucial. In π-conjugated systems, the electronic transport properties are manipulated by the strong coupling between geometric and electronic structure. The electronic transport is efficient when the electronic coupling between adjacent molecules is maximized and the reorganization energy is minimized. On the other hand, fluorinated phthalocyanines are shown to be sensitive to reducing gases due to the withdrawing effect of fluorine atoms. Therefore, by means of density functional theory, we have calculated the intramolecular reorganization energy and vibronic couplings for single fluorinated nickel phthalocyanine, which originate from the change in optimized geometry of the molecule due to the ionization. The results reveal how the reorganization energy and the vibronic couplings change due to the fluorination of the molecule.