research data . Audiovisual . 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

Fujita, Takatoshi; Atahan-Evrenk, Sule; P. D. Sawaya, Nicolas; Aspuru-Guzik, Alán;
  • Published: 01 Jan 2016
  • Publisher: Figshare
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-<i>b</i>:2′3′-<i>f</i>]­thieno­[3,2-<i>b</i>]-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 Schrödinger equation. Our theory predicts that the low-energy Frenkel exciton band consists of 8–47% CT character. The quan...
Subjects
arXiv: Condensed Matter::Materials ScienceCondensed Matter::Mesoscopic Systems and Quantum Hall Effect
free text keywords: Biophysics, Medicine, Inorganic Chemistry, Space Science, 69999 Biological Sciences not elsewhere classified, 39999 Chemical Sciences not elsewhere classified, 29999 Physical Sciences not elsewhere classified, DNTT, thiophene, ab initio calculations, Frenkel, film, exciton, role, quantum dynamics simulations show, excitation, CT states, thieno
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Audiovisual . 2016
Provider: figshare
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