Regensburg 2016 – scientific programme
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O: Fachverband Oberflächenphysik
O 85: Organic-Inorganic Systems IV: Electronic Structure
O 85.2: Talk
Thursday, March 10, 2016, 15:30–15:45, S051
Electronic structure of charge transfer salts: application of self-interaction corrected density functional theory — •Torsten Hahn1, Torsten Hahn2, and Torsten Hahn2 — 1Institute for Theoretical Physics, TU Freiberg, 09599 Freiberg, Germany — 2IFW Dresden, Helmholtzstraße 20, 01069 Dresden, Germany
We present our experimental and theoretical results on novel Picene/F4TCNQ and Manganese-Phthalocyanine/F4TCNQ donor / acceptor systems. We apply the recently developed Fermi-orbital based approach for self-interaction corrected density functional theory (FO-SIC DFT) to these materials and compare the results to standard DFT calculations [1,2,3]. Further we compare the theoretical results with experimental data obtained by photoemission spectroscopy. We focus our analysis on the comparison of orbital eigenvalues, ionization potentials and the magnitude of the ground state charge transfer. We show that for weakly bound donor / acceptor systems the FO-SIC approach delivers results closer to experiment compared to standard DFT calculations.
[1] T. Hahn et al., J. Chem. Phys. (accepted: AIPID 029546JCP ).
[2] M. R. Pederson, A. Ruzsinszky, and J. P. Perdew, J. Chem. Phys. 140, 121103 (2014).
[3] M. R. Pederson, J. Chem. Phys. 142, 064112 (2015).