Please use this identifier to cite or link to this item: https://hdl.handle.net/20.500.11851/1859
Title: Coherent Dynamics of Mixed Frenkel and Charge-Transfer Excitons in Dinaphtho[2,3-b:2?3?-f]thieno[3,2-b]-thiophene Thin Films: The Importance of Hole Delocalization
Authors: Takatoshi, Fujita
Evrenk, Şule Atahan
Sawaya, Nicolas P. D.
Aspuru-Guzik, Alan
26894
Keywords: Light-Harvesting Complex
Field-Effect Transıstors
Organic Semiconductors
Singlet Fission
Theoretical Characterization
High-Mobility; Energy
Design
Photovoltaics
Systems
Issue Date: Mar-2016
Publisher: American Chemical Society
Source: Fujita, T., Atahan-Evrenk, S., Sawaya, N. P. D., & Aspuru-Guzik, A. (2016). Coherent dynamics of mixed frenkel and charge-transfer excitons in dinaphtho[2,3-b:2?3?-f]thieno[3,2-b]-thiophene thin films: The importance of hole delocalization. Journal of Physical Chemistry Letters, 7(7), 1374-1380. doi:10.1021/acs.jpclett.6b00364
Abstract: Charge-transfer states in organic semiconductors play crucial roles in processes such as singlet fission and exciton dissociation at donor/acceptor interfaces. Recently, a time-resolved spectroscopy study of dinaphtho[2,3-b:2'3'-f]thieno[3,2-b]-thiophene (DNTT) thin films provided evidence for the formation of mixed Frenkel and charge-transfer excitons after the photoexcitation. Here, we investigate optical properties and excitation dynamics of the DNTT thin films by combining ab initio calculations and a stochastic Schrodinger equation. Our theory predicts that the low-energy Frenkel exciton band consists of 8-47% CT character. The quantum dynamics simulations show coherent dynamics of Frenkel and CT states in 50 fs after the optical excitation. We demonstrate the role of charge delocalization and localization in the mixing of CT states with Frenkel excitons as well as the role of their decoherence.
URI: https://hdl.handle.net/20.500.11851/1859
Appears in Collections:PubMed İndeksli Yayınlar Koleksiyonu / PubMed Indexed Publications Collection
Scopus İndeksli Yayınlar Koleksiyonu / Scopus Indexed Publications Collection
Temel Tıp Bilimleri Bölümü / Department of Basic Medical Sciences
WoS İndeksli Yayınlar Koleksiyonu / WoS Indexed Publications Collection

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