Dresden 2011 – scientific programme

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O: Fachverband Oberflächenphysik

O 100: Organic electronics and photovoltaics

O 100.5: Talk

Friday, March 18, 2011, 12:15–12:30, WIL B122

Experimental and theoretical spin-resolved investigations of the electronic structure of open shell metal-phthalocyanines. — •Michael Vogel, Anna Altenhof, Felix Schmitt, Jens Sauther, Benedikt Baumann, Stefan Lach und Christiane Ziegler — Department of Physics and Research Center OPTIMAS, University of Kaiserslautern, Erwin- Schroedinger-Strasse 56, D-67663 Kaiserslautern Tel.: +49-631-205- 2855 Fax: +49-631-205-2854 E-mail: cz@physik.uni-kl.de

The valence band structure of different metal-phthalocyanines (MePcs) was investigated by comparison of gas-phase ultraviolet photoelectron spectra (UPS) and spin-resolved thin film UPS spectra with simulated spectra calculated using density functional theory (DFT). High resolution gas phase UPS spectra of cobalt phthalocyanine (CoPc) and iron phthalocyanine (FePc) show states which were unresolved in earlier studies. They were compared to Kohn-Sham eigenvalue spectra, derived from unrestricted DFT calculations. The composition of the molecular orbitals (MOs) just below the highest occupied molecular orbital (HOMO) was studied using UPS thin film spectra recorded at different excitation energies and thus different cross sections for s-, p-, and d-orbitals. Further the spin polarization of these MOs was derived from the DFT calculations and compared to thin film spin-resolved UPS spectra. The combination of these methods leads to a detailed image of the ground state electron system configuration with new insights into the behavior of the spin system.