% IMPORTANT: The following is UTF-8 encoded.  This means that in the presence
% of non-ASCII characters, it will not work with BibTeX 0.99 or older.
% Instead, you should use an up-to-date BibTeX implementation like “bibtex8” or
% “biber”.

@ARTICLE{AydanAlkan:1044609,
      author       = {Aydan Alkan, Ecem and Metni, Houssam and Reiser, Patrick
                      and Kupfer, Christian and Rocha-Ortiz, Juan S. and Barabash,
                      Anastasia and Batentschuk, Miroslaw and Hauch, Jens A. and
                      Friederich, Pascal and Brabec, Christoph J.},
      title        = {{T}uning the {T}ransparency and {E}xciton {T}ransition of
                      {D}‐π‐{A}‐π‐{D} {T}ype {S}mall {M}olecules},
      journal      = {Chemistry - a European journal},
      volume       = {31},
      number       = {45},
      issn         = {0947-6539},
      address      = {Weinheim},
      publisher    = {Wiley-VCH},
      reportid     = {FZJ-2025-03280},
      pages        = {e00657},
      year         = {2025},
      abstract     = {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.},
      cin          = {IET-2},
      ddc          = {660},
      cid          = {I:(DE-Juel1)IET-2-20140314},
      pnm          = {1212 - Materials and Interfaces (POF4-121)},
      pid          = {G:(DE-HGF)POF4-1212},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {40693293},
      UT           = {WOS:001533348100001},
      doi          = {10.1002/chem.202500657},
      url          = {https://juser.fz-juelich.de/record/1044609},
}