Dresden 2017 – scientific programme

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 9: Organic Electronics and Photovoltaics II: Doping (joint session CPP/DS/HL, organized by CPP)

CPP 9.5: Talk

Monday, March 20, 2017, 16:15–16:30, ZEU 260

Electronic structure of charge transfer compounds using Fermi- Löwdin orbital self-interaction corrected DFT — •Torsten Hahn¹, Martin Knupfer², and Florian Rückerl² — ¹Institute for Theoretical Physics, TU Freiberg, Freiberg, Germany — ²Institute for Solid State Research, IFW Dresden, Germany

We present experimental and theoretical results on novel Picene/F4TCNQ and related donor / acceptor systems [1,2]. The recently developed Fermi-Löwdin orbital based approach for self-interaction corrected density functional theory (FLO-SIC DFT [3,4]) is used to investigate the electronic structure of these materials. The theoretical results are compared to standard DFT calculations and experimental data obtained by photoemission spectroscopy. We focus our analysis on the description of the magnitude of the ground state charge transfer and on the details of the formed hybrid orbitals. Further, we show that for weakly bound donor / acceptor systems the FLO-SIC approach delivers a more realistic description of the electronic structure compared to standard DFT approaches.

[1] B. Mahns, et al., Cryst. Growth Des. 14, 1338 (2014).

[2] F. Rückerl et al., JCP 145, (2016).

[3] M. R. Pederson et al., JCP 140, 121103 (2014).

[4] M. R. Pederson, JCP 142, 064112 (2015).