Berlin 2018 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 42: Poster: Organic-Inorganic Hybrid Systems and Organic Films
O 42.11: Poster
Dienstag, 13. März 2018, 18:15–20:30, Poster A
Towards accurate prediction of ground state charge transfer with Fermi-Löwdin orbital self-interaction corrected DFT — •Torsten Hahn1, Simon Liebing1, Martin Knupfer2, Mark Pederson3, and Jens Kortus1 — 1TU Freiberg, Institute for Theoretical Physics, Germany — 2IFW Dresden, Electronic and Optical Properties Department, Germany — 3Johns Hopkins University, Department of Chemistry, USA
Organic charge transfer (CT) compounds are a class of materials that allow tuning of electronic and optical properties by controlling the amount of charge that is transferred between a donor and acceptor molecule. Accurate predictions of properties of CT materials based on calculations within the density functional theory (DFT) framework are challenging and often result in unsystematic fails.
The application of the recently proposed Fermi-Löwdin orbital self-interaction correction [1,2,3] scheme (FLO-SIC DFT) to CT compounds containing TCNQ and related acceptor molecules leads to significant improvements of the theoretical results compared to experimental data.
[1] M. R. Pederson et al., J. Chem. Phys., vol. 140, 121103 (2014)
[2] M. R. Pederson, J. Chem. Phys., vol. 142, 064112 (2015)
[3] T. Hahn et. al., J. Chem. Phys., vol- 143, 224104 (2015)