Berlin 2018 – wissenschaftliches Programm
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 77: Organic Electronics and Photovoltaics - Transport and Doping
CPP 77.3: Vortrag
Freitag, 16. März 2018, 10:15–10:30, C 243
Charge transport of thiophene containing D/A small conjugated molecules and monomer in π-π isolated stacks — •Deyan Raychev1,2, Gotthard Seifert1,3, Jens-Uwe Sommer1,2,4, and Olga Guskova1,2 — 1DCMS, TU Dresden — 2Leibniz IPF Dresden — 3Theoretical Chemistry, TU Dresden — 4Institute for Theoretical Physics, TU Dresden
A lot of effort has been done in order to improve the performance of organic electronics devices. Since the charge transport (CT) in technology relevant materials is a multiparametric problem, it is very challenging task to predict these properties in computer simulations. Here, we investigate CT properties of benzothiadiazole (BTZ) and diketopyrrolopyrole (DPP) based molecules linked with thiophene (Th) as a flaking unit and their monomer (Th-BTZ-Th, Th-DPP-Th and Th-BTZ-Th-DPP-Th) in segregated and mixed π-π stacks using DFT and semiclassical Marcus theory. Scanning the potential surface of the molecules in stacks, we found out that the configurations with minimal binding energies are very close to the experimental crystal structures. For such mixed π-π isolated stacks, the hopping mobilities are calculated and compared with experimental data. Interestingly, the predicted values are very close to the measured mobilities for polymer [1] and molecular crystals [2, 3].
This work is supported by ERDF and Free State of Saxony via ESF project 100231947. [1] P. Sonar et. al., Adv. Mater., 2010, 22, 5409-5413. [2] P. B. Pati et. al., ACS Appl. Mater. Interfaces, 2013, 5, 12460-12468. [3] J. Dhar et. al., Chem. Commun., 2015, 51, 97-100.