Proceedings of MATSUS Spring 2025 Conference (MATSUSSpring25)
Publication date: 16th December 2024
Organic small molecules possess significant potential for semitransparent optoelectronic applications due to their tunable optical properties and inherent transparency. However, tailoring these materials is challenging as their optoelectronic properties are sensitive to subtle structural changes, compounded by the existence of over a million potential structural designs. To address these complexities, we present a material discovery workflow that combines intuition-based molecule preselection with TDDFT calculations, creating customized small molecule structures with adjustable transparency windows. We identified fifty-four small molecules with a D‑π‑A‑π‑D architecture, incorporating nine electron-acceptor (A) and six electron-donor (D) moieties connected by a thiophene π-bridge. Through TDDFT calculations, we determined the theoretical absorption spectra and energy levels of the identified molecules. Ultimately, we synthesized twenty-four molecules that exhibit promising transparency properties by selectively absorbing photons in the ultraviolet (UV) and near-infrared (NIR) regions, with a significant optical transmission band relevant to the visible spectrum which we will refer to as “optical window”. Characterizations of the resultant small molecules revealed that, particularly, six of them exhibited selective absorption with the broadest “optical window”. We believe that our study will provide valuable insights to establish effective material discovery workflow for highly transparent conjugated organic small molecules.
E.A.A. gratefully acknowledges Bavarian Research Foundation (BFS) for the financial support with the project number of DOK-190-21. E.A.A. extends gratitude to Manuel Daum for providing the script for automated fitting in CV data analysis. P.F. and P.R. acknowledge support by the Federal Ministry of Education and Research (BMBF) under Grant No. 01DM21001B (German-Canadian Materials Acceleration Center). E.A.A., J.S.R.O., P.F. and H.M. acknowledge financial support from the Helmholtz Project "SolarTAP". This work was performed on the HoreKa supercomputer funded by the Ministry of Science, Research and the Arts Baden-Württemberg and by the Federal Ministry of Education and Research.
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