Dresden 2026 – scientific programme
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 53: Hybrid, Organic and Perovskite Optoelectronics and Photovoltaics VII
CPP 53.3: Talk
Friday, March 13, 2026, 10:15–10:30, ZEU/LICH
Electronic coarse-graining for accurate and scalable modeling of organic semiconductors — •Andriy Zhugayevych1, Denis Andrienko1, and Sergei Tretiak2 — 1Max Planck Institute for Polymer Research — 2Los Alamos National Laboratory, USA
Modeling the electronic properties of organic semiconductors remains challenging due to their complex multiscale structure, which limits the applicability of methods developed for small-molecule solids and inorganic crystals. Fragmentation techniques designed for biomolecular systems are unsuitable for π-conjugated materials because of wavefunction delocalization. We present an electronic coarse-graining methodology that enables accurate and scalable electronic-structure calculations for organic semiconductors composed of monomers with closed-shell π-systems, allowing complete fragmentation along σ-bonds. The approach is demonstrated for crystalline polymers, highlighting how side-group modifications influence the electronic properties of thiophene-based systems such as polythiophene, P3HT, and PEDOT [1]. We further analyze errors introduced by oversimplified electronic models using examples of large flexible molecules, including non-fullerene acceptors for solar cells [2] and OLED materials. The approach can be applied - albeit in less automated way - to broader class of semiconductors, including metal-organic polymers [3], frameworks, and some inorganic semiconductors [4].
[1] Preprint at https://cmsos.github.io/escp; [2] J. Chem. Phys. 159, 024107 (2023); [3] Chem. Sci. 13, 8161 (2022); [4] J. Phys. Chem. Lett. 12, 4674 (2021).
Keywords: organic semiconductors; conjugated polymers; electronic structure; multiscale modeling