001044609 001__ 1044609
001044609 005__ 20250912110152.0
001044609 0247_ $$2doi$$a10.1002/chem.202500657
001044609 0247_ $$2ISSN$$a0947-6539
001044609 0247_ $$2ISSN$$a1521-3765
001044609 0247_ $$2datacite_doi$$a10.34734/FZJ-2025-03280
001044609 0247_ $$2pmid$$a40693293
001044609 0247_ $$2WOS$$aWOS:001533348100001
001044609 037__ $$aFZJ-2025-03280
001044609 082__ $$a660
001044609 1001_ $$0P:(DE-Juel1)206892$$aAydan Alkan, Ecem$$b0$$eCorresponding author$$ufzj
001044609 245__ $$aTuning the Transparency and Exciton Transition of D‐π‐A‐π‐D Type Small Molecules
001044609 260__ $$aWeinheim$$bWiley-VCH$$c2025
001044609 3367_ $$2DRIVER$$aarticle
001044609 3367_ $$2DataCite$$aOutput Types/Journal article
001044609 3367_ $$0PUB:(DE-HGF)16$$2PUB:(DE-HGF)$$aJournal Article$$bjournal$$mjournal$$s1756104445_28576
001044609 3367_ $$2BibTeX$$aARTICLE
001044609 3367_ $$2ORCID$$aJOURNAL_ARTICLE
001044609 3367_ $$00$$2EndNote$$aJournal Article
001044609 520__ $$aOrganic small molecules possess significant potential for semitransparent optoelectronic applications due to their tunable optical properties and inherent transparency. However, tailoring these materials is challenging as their optoelectronic properties are sensitive to subtle structural changes, compounded by the existence of over a million potential structural designs. To address these complexities, we present a material discovery workflow that combines literature-based molecule preselection with TDDFT calculations, creating customized small molecule structures with adjustable transparency windows. We identified fifty-four small molecules with a D-π-A-π-D architecture, incorporating nine central (A) and six end (D) units connected by a thiophene π-bridge. Through TDDFT calculations, we determined the theoretical absorption spectra and energy levels of the identified molecules. Ultimately, we synthesized twenty-four molecules that exhibit promising transparency properties by selectively absorbing photons in the ultraviolet (UV) and near-infrared (NIR) regions, with a significant optical transmission band relevant to the visible spectrum, which we will refer to as “optical window”. Characterization of the resultant small molecules revealed that six of them, in particular, exhibited selective absorption with the broadest “optical window”. We believe that our study will provide valuable insights to establish an effective material discovery workflow for highly transparent conjugated organic small molecules.
001044609 536__ $$0G:(DE-HGF)POF4-1212$$a1212 - Materials and Interfaces (POF4-121)$$cPOF4-121$$fPOF IV$$x0
001044609 588__ $$aDataset connected to CrossRef, Journals: juser.fz-juelich.de
001044609 7001_ $$00000-0003-0675-7322$$aMetni, Houssam$$b1
001044609 7001_ $$00000-0002-7052-696X$$aReiser, Patrick$$b2
001044609 7001_ $$0P:(DE-Juel1)200347$$aKupfer, Christian$$b3
001044609 7001_ $$0P:(DE-Juel1)201567$$aRocha-Ortiz, Juan S.$$b4
001044609 7001_ $$00000-0003-1732-1233$$aBarabash, Anastasia$$b5
001044609 7001_ $$aBatentschuk, Miroslaw$$b6
001044609 7001_ $$0P:(DE-Juel1)177626$$aHauch, Jens A.$$b7
001044609 7001_ $$00000-0003-4465-1465$$aFriederich, Pascal$$b8
001044609 7001_ $$0P:(DE-Juel1)176427$$aBrabec, Christoph J.$$b9$$eCorresponding author
001044609 773__ $$0PERI:(DE-600)1478547-X$$a10.1002/chem.202500657$$gp. e00657$$n45$$pe00657$$tChemistry - a European journal$$v31$$x0947-6539$$y2025
001044609 8564_ $$uhttps://juser.fz-juelich.de/record/1044609/files/Chemistry%20A%20European%20J%20-%202025%20-%20Aydan%20Alkan%20-%20Tuning%20the%20Transparency%20and%20Exciton%20Transition%20of%20D%E2%80%90%20%E2%80%90A%E2%80%90%20%E2%80%90D%20Type%20Small.pdf$$yOpenAccess
001044609 909CO $$ooai:juser.fz-juelich.de:1044609$$pdnbdelivery$$pdriver$$pVDB$$popen_access$$popenaire
001044609 9101_ $$0I:(DE-588b)5008462-8$$6P:(DE-Juel1)206892$$aForschungszentrum Jülich$$b0$$kFZJ
001044609 9101_ $$0I:(DE-588b)5008462-8$$6P:(DE-Juel1)200347$$aForschungszentrum Jülich$$b3$$kFZJ
001044609 9101_ $$0I:(DE-588b)5008462-8$$6P:(DE-Juel1)201567$$aForschungszentrum Jülich$$b4$$kFZJ
001044609 9101_ $$0I:(DE-588b)5008462-8$$6P:(DE-Juel1)177626$$aForschungszentrum Jülich$$b7$$kFZJ
001044609 9101_ $$0I:(DE-588b)5008462-8$$6P:(DE-Juel1)176427$$aForschungszentrum Jülich$$b9$$kFZJ
001044609 9131_ $$0G:(DE-HGF)POF4-121$$1G:(DE-HGF)POF4-120$$2G:(DE-HGF)POF4-100$$3G:(DE-HGF)POF4$$4G:(DE-HGF)POF$$9G:(DE-HGF)POF4-1212$$aDE-HGF$$bForschungsbereich Energie$$lMaterialien und Technologien für die Energiewende (MTET)$$vPhotovoltaik und Windenergie$$x0
001044609 9141_ $$y2025
001044609 915__ $$0StatID:(DE-HGF)0200$$2StatID$$aDBCoverage$$bSCOPUS$$d2025-01-02
001044609 915__ $$0StatID:(DE-HGF)0160$$2StatID$$aDBCoverage$$bEssential Science Indicators$$d2025-01-02
001044609 915__ $$0LIC:(DE-HGF)CCBY4$$2HGFVOC$$aCreative Commons Attribution CC BY 4.0
001044609 915__ $$0StatID:(DE-HGF)0600$$2StatID$$aDBCoverage$$bEbsco Academic Search$$d2025-01-02
001044609 915__ $$0StatID:(DE-HGF)1150$$2StatID$$aDBCoverage$$bCurrent Contents - Physical, Chemical and Earth Sciences$$d2025-01-02
001044609 915__ $$0StatID:(DE-HGF)3001$$2StatID$$aDEAL Wiley$$d2025-01-02$$wger
001044609 915__ $$0StatID:(DE-HGF)0113$$2StatID$$aWoS$$bScience Citation Index Expanded$$d2025-01-02
001044609 915__ $$0StatID:(DE-HGF)1210$$2StatID$$aDBCoverage$$bIndex Chemicus$$d2025-01-02
001044609 915__ $$0StatID:(DE-HGF)0150$$2StatID$$aDBCoverage$$bWeb of Science Core Collection$$d2025-01-02
001044609 915__ $$0StatID:(DE-HGF)9900$$2StatID$$aIF < 5$$d2025-01-02
001044609 915__ $$0StatID:(DE-HGF)0510$$2StatID$$aOpenAccess
001044609 915__ $$0StatID:(DE-HGF)0030$$2StatID$$aPeer Review$$bASC$$d2025-01-02
001044609 915__ $$0StatID:(DE-HGF)1200$$2StatID$$aDBCoverage$$bChemical Reactions$$d2025-01-02
001044609 915__ $$0StatID:(DE-HGF)0100$$2StatID$$aJCR$$bCHEM-EUR J : 2022$$d2025-01-02
001044609 915__ $$0StatID:(DE-HGF)0300$$2StatID$$aDBCoverage$$bMedline$$d2025-01-02
001044609 915__ $$0StatID:(DE-HGF)0420$$2StatID$$aNationallizenz$$d2025-01-02$$wger
001044609 915__ $$0StatID:(DE-HGF)0199$$2StatID$$aDBCoverage$$bClarivate Analytics Master Journal List$$d2025-01-02
001044609 920__ $$lyes
001044609 9201_ $$0I:(DE-Juel1)IET-2-20140314$$kIET-2$$lHelmholtz-Institut Erlangen-Nürnberg Erneuerbare Energien$$x0
001044609 980__ $$ajournal
001044609 980__ $$aVDB
001044609 980__ $$aUNRESTRICTED
001044609 980__ $$aI:(DE-Juel1)IET-2-20140314
001044609 9801_ $$aFullTexts