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| Verfasst von: | Craciunescu, Luca [VerfasserIn]  |
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| | Wirsing, Sara [VerfasserIn] |
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| | Hammer, Sebastian [VerfasserIn] |
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| | Broch, Katharina [VerfasserIn] |
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| | Dreuw, Andreas [VerfasserIn] |
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| | Fantuzzi, Felipe [VerfasserIn] |
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| | Sivanesan, Vipilan [VerfasserIn] |
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| | Tegeder, Petra [VerfasserIn] |
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| | Engels, Bernd [VerfasserIn] |
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| Titel: | Accurate polarization-resolved absorption spectra of organic semiconductor thin films using first-principles quantum-chemical methods |
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| Titelzusatz: | Pentacene as a case study |
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| Verf.angabe: | Luca Craciunescu, Sara Wirsing, Sebastian Hammer, Katharina Broch, Andreas Dreuw, Felipe Fantuzzi, Vipilan Sivanesan, Petra Tegeder, and Bernd Engels |
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| E-Jahr: | 2022 |
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| Jahr: | April 20, 2022 |
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| Umfang: | 6 S. |
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| Fussnoten: | Gesehen am 23.06.2022 |
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| Titel Quelle: | Enthalten in: The journal of physical chemistry letters |
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| Ort Quelle: | Washington, DC : ACS, 2010 |
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| Jahr Quelle: | 2022 |
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| Band/Heft Quelle: | 13(2022), 16, Seite 3726-3731 |
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| ISSN Quelle: | 1948-7185 |
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| Abstract: | Theoretical studies using clusters as model systems have been extremely successful in explaining various photophysical phenomena in organic semiconductor (OSC) thin films. But they have not been able to satisfactorily simulate total and polarization-resolved absorption spectra of OSCs so far. In this work, we demonstrate that accurate spectra are predicted by time-dependent density functional theory (TD-DFT) when the employed cluster reflects the symmetry of the crystal structure and all monomers feel the same environment. Additionally, long-range corrected optimal tuned functionals are mandatory. For pentacene thin films, the computed electronic spectra for thin films then reach an impressive accuracy compared with experimental data with a deviation of less than 0.1 eV. This allows for accurate peak assignments and mechanistic studies, which paves the way for a comprehensive understanding of OSCs using an affordable and easy-to-use cluster approach. |
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| DOI: | doi:10.1021/acs.jpclett.2c00573 |
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| URL: | Bitte beachten Sie: Dies ist ein Bibliographieeintrag. Ein Volltextzugriff für Mitglieder der Universität besteht hier nur, falls für die entsprechende Zeitschrift/den entsprechenden Sammelband ein Abonnement besteht oder es sich um einen OpenAccess-Titel handelt.
Volltext: https://doi.org/10.1021/acs.jpclett.2c00573 |
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| | DOI: https://doi.org/10.1021/acs.jpclett.2c00573 |
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| Datenträger: | Online-Ressource |
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| Sprache: | eng |
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| K10plus-PPN: | 1807572986 |
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| Verknüpfungen: | → Zeitschrift |
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Accurate polarization-resolved absorption spectra of organic semiconductor thin films using first-principles quantum-chemical methods / Craciunescu, Luca [VerfasserIn]; April 20, 2022 (Online-Ressource)
