Dresden 2026 – wissenschaftliches Programm
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 57: Hybrid, Organic and Perovskite Optoelectronics and Photovoltaics VIII
CPP 57.2: Vortrag
Freitag, 13. März 2026, 11:45–12:00, ZEU/LICH
Computational Study of Electronic Trapping in TADF Host-Guest Systems — •Naomi Kinaret1, Andrei Stankevych2,3, Andriy Zugayevych1, Rishabh Saxena1, Alexander Vakhnin3, Kun-Han Lin1,4, Denis Andrienko1, Heinz Bässler2, Anna Köhler2, and Andrey Kadashchuk2,3 — 1Max Planck Institute for Polymer Research, Mainz, Germany — 2University of Bayreuth, Bayreuth, Germany — 3National Academy of Sciences of Ukraine, Kyiv, Ukraine — 4National Tsing Hua University, Hsinchu, Taiwan
Extrinsic traps created by dopants or impurities are ubiquitous in organic semiconductors and can critically influence charge transport [1]. Here we report a computational study of the trapping of charge carriers in amorphous host-guest systems of the thermally activated delayed fluorescence (TADF) emitter DMAC-TRZ in two different hosts, validated by low-temperature thermally- stimulated luminescence (TSL). In both hosts we find that DMAC-TRZ forms an additional Gaussian density of states (DOS), offset from the host DOS by a trap depth єt. In both systems trap depths and DOS widths, σDOS, agree with experimentally observed values over a range of compositions, showing that the nominal trap depth is concentration independent. In the case of deep traps, єt>3σDOS, we observe concurrent charge detrapping via guest-to-host and guest-to-guest pathways, with the latter dominating for ct>5%. Guest-guest transfers are observed already at the low guest concentration of ct=1%, attributed to local guest clustering and superexchange- mediated inter-cluster transfers.
[1] Kotadiya, N.B., et al., Nat. Mater. (2019).
Keywords: Charge Trapping; Energetic Disorder; Organic Electronics; Superexchange; Computational