Regensburg 2016 – wissenschaftliches Programm

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 62: Organic Electronics and Photovoltaics III (joint session CPP/DS/HL/O, organized by CPP)

CPP 62.1: Vortrag

Freitag, 11. März 2016, 09:30–09:45, H40

Influence of order and disorder on some photovoltaic properties of AnE-PV polymers - a DFT study — •Chuan-Ding Dong and Wichard J. D. Beenken — Institut für Physik und Institut für Micro- und Nanotschnologie, Technische Universität Ilmenau, Germany

Recently, the copolymer poly(p-anthraceneethynylene-alt-poly(p-phenylenevinylene) (AnE-PV) has turned out to be a promising model for the effect of order and disorder in polymer-based solar cells.[1] By substituting linear octyl or branched 2-ethyl-hexyl sidechains to the conjugated backbone, the structure of AnE-PV can be tuned from order to disorder. Using Grimme’s correction for dispersion in our DFT calculations, we will show that the van-der-Waals interaction between the sidechains influences the planarity of the conjugated backbones significantly. Consequently, we found order-dependent shifts of the respective absorption spectra, which are in agreement with the experimental data. Furthermore, we will demonstrate the effect of the alternative sidechain substitution on the stacking of AnE-PV copolymers to semi-crystalline aggregates, which is crucial for the efficiency of polymer solar cells.

[1] Kästner, C.; Egbe, D.; Hoppe, H.: J. Mater. Chem. A 3(2015)395.