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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 49: Poster Session II
CPP 49.30: Poster
Dienstag, 17. März 2020, 14:00–16:00, P1A
Theoretical study of p-type double-doping in a conjugated polymer — •Thomas Bathe1, Chuan-Ding Dong1, and Stefan Schumacher1,2 — 1Department of Physics and Center for Optoelectronics and Photonics Paderborn (CeOPP),Paderborn University, Warburger Strasse 100, 33098 Paderborn, Germany — 2College of Optical Sciences, University of Arizona, Tucson, AZ 85721, USA
Efficient molecular doping is essential for achieving the charge carrier densities needed for applications of conjugated polymers in electronic devices. Recent studies [1] have demonstrated the possibility to induce two charges in a conjugated polymer blend for each individual small dopant molecule. Dopants with sufficiently high electron affinity have to be used and those were shown to form di-anions upon successful transfer of two charges, increasing the efficiency of molecular p-type doping without increasing the concentration of doping molecules. Here, the formation of di-anions in charge-transfer complexes is studied theoretically. A single dopant molecule (CN6-CP and F6TCNNQ, respectively) is investigated in the vicinity of two conjugated oligomers based on density functional theory calculations [2]. For certain configurations, double-doping is indeed found and evidenced by an integer charge transfer from both oligomers onto the dopant molecule, leading to di-anion formation for the dopant molecule. Signatures of double doping are also found in the calculated optical and vibrational spectra.
[1] Kiefer et al., Nature Materials 18, 149-155 (2019).
[2] Dong, Schumacher, ChemRxiv (2019).