TY  - JOUR
AU  - Aydan Alkan, Ecem
AU  - Metni, Houssam
AU  - Reiser, Patrick
AU  - Kupfer, Christian
AU  - Rocha-Ortiz, Juan S.
AU  - Barabash, Anastasia
AU  - Batentschuk, Miroslaw
AU  - Hauch, Jens A.
AU  - Friederich, Pascal
AU  - Brabec, Christoph J.
TI  - Tuning the Transparency and Exciton Transition of D‐π‐A‐π‐D Type Small Molecules
JO  - Chemistry - a European journal
VL  - 31
IS  - 45
SN  - 0947-6539
CY  - Weinheim
PB  - Wiley-VCH
M1  - FZJ-2025-03280
SP  - e00657
PY  - 2025
AB  - 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 literature-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 central (A) and six end (D) units 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”. Characterization of the resultant small molecules revealed that six of them, in particular, exhibited selective absorption with the broadest “optical window”. We believe that our study will provide valuable insights to establish an effective material discovery workflow for highly transparent conjugated organic small molecules.
LB  - PUB:(DE-HGF)16
C6  - 40693293
UR  - <Go to ISI:>//WOS:001533348100001
DO  - DOI:10.1002/chem.202500657
UR  - https://juser.fz-juelich.de/record/1044609
ER  -