Dresden 2011 – wissenschaftliches Programm

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HL: Fachverband Halbleiterphysik

HL 45: Joint Poster Session

HL 45.9: Poster

Dienstag, 15. März 2011, 18:00–21:00, P1

Theoretical investigations of the optical properties of (Mn-, Fe-, Co-, Ni-, Cu-, Zn-) phthalocyanines — •Davoud Pouladsaz and Michael Schreiber — Institut für Physik, Technische Universität Chemnitz

Phthalocyanines have attracted considerable attention due to their wide range of applications that stem from their electronic, optical, and structural properties. The optical properties of metal-phthalocyanine complexes are determined by the energetics of the frontier orbitals and their dependence on the deformation in the relaxed excited state. In the present work, the geometry of (Mn-, Fe-, Co-, Ni-, Cu-, Zn-) phthalocyanines has been optimized with density functional methods and the deformation in the relaxed excited geometries has been obtained from time-dependent density functional theory, which leads us to calculate the PL gap and the PL lineshape of each molecule. From randomized starting geometries and stability analysis including the calculation of vibrational modes, it was found that the minimum of the potential energy surfaces of the excited state of each molecule is also in D_4h geometry. We considered the Franck-Condon principle for calculating the couplings between electronic excitations and internal vibrations of each molecule.