Tuning ultrafast time-evolution of photo-induced charge-transfer states A real-time electronic dynamics study in substituted indenotetracene derivatives

Tuning ultrafast time-evolution of photo-induced charge-transfer states : A real-time electronic dynamics study in substituted indenotetracene derivatives

© 2023 The Authors. Journal of Computational Chemistry published by Wiley Periodicals LLC.

Bibliographische Detailangaben
Veröffentlicht in:Journal of computational chemistry. - 1984. - 45(2023), 4 vom: 05. Feb., Seite 210-221
1. Verfasser: Crisci, Luigi (VerfasserIn)
Weitere Verfasser: Coppola, Federico, Petrone, Alessio, Rega, Nadia
Format: Online-Aufsatz
Sprache:English
Veröffentlicht: 2024
Zugriff auf das übergeordnete Werk:Journal of computational chemistry
Schlagworte:Journal Article electronic dynamics indenotetracene photo-induced charge-transfer real-time TD-DFT substituent effects
Beschreibung
Zusammenfassung:© 2023 The Authors. Journal of Computational Chemistry published by Wiley Periodicals LLC.
Photo-induced charge transfer (CT) states are pivotal in many technological and biological processes. A deeper knowledge of such states is mandatory for modeling the charge migration dynamics. Real-time time-dependent density functional theory (RT-TD-DFT) electronic dynamics simulations are employed to explicitly observe the electronic density time-evolution upon photo-excitation. Asymmetrically substituted indenotetracene molecules, given their potential application as n-type semiconductors in organic photovoltaic materials, are here investigated. Effects of substituents with different electron-donating characters are analyzed in terms of the overall electronic energy spacing and resulting ultrafast CT dynamics through linear response (LR-)TD-DFT and RT-TD-DFT based approaches. The combination of the computational techniques here employed provided direct access to the electronic density reorganization in time and to its spatial and rational representation in terms of molecular orbital occupation time evolution. Such results can be exploited to design peculiar directional charge dynamics, crucial when photoactive materials are used for light-harvesting applications
Beschreibung:Date Revised 15.12.2023
published: Print-Electronic
Citation Status PubMed-not-MEDLINE
ISSN:1096-987X
DOI:10.1002/jcc.27231