Regensburg 2022 – wissenschaftliches Programm

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 40: Organic Electronics and Photovoltaics 3

CPP 40.4: Vortrag

Donnerstag, 8. September 2022, 16:00–16:15, H38

Adsorption layers of diketopyrrolopyrrole acceptor blocks on graphite: Self-assembly and structure in all-atom modelling — Moufdi Hadjab¹ and •Olga Guskova² — ¹Boudiaf University of M'Sila, 28000 M'Sila, Algeria — ²IPF Dresden, 01069 Dresden, Germany

In this computational work, we investigate the adsorption layers of electron-deficient N-unsubstituted difuran-diketopyrrolopyrroles (DPP). Three conformational states differing in the mutual orientation of the central DPP unit and furan flanks are distinguished: cis-cis, trans-trans, and cis-trans. The adsorption layers are obtained during in-silico self-assembly on graphite surface through intermolecular hydrogen bonding in all-atom MD simulations. The experimental process for the construction of the adsorption layers, called the droplet deposition technique, is reproduced in the modeling. In all simulated systems, the formation of stable supramolecular polymers is observed which build the ordered carpets on the surface. However, the binding energetics and strength and the type of hydrogen bonding are highly sensitive to the molecular conformation. We quantify each of these characteristics and provide a molecular picture of difuran-DPP layers relevant for organic field-effect transistor applications. OG thanks DFG (project GU1510/5-1) for financial support.