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Title: The effects of side-chain-induced disorder on the emission spectra and quantum yields of oligothiophene nano-aggregates. A combined experimental and MD-TDDFT study

Journal Article · · Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory
DOI:https://doi.org/10.1021/jp504254a· OSTI ID:1182498
 [1];  [1];  [1];  [1];  [1];  [1];  [1];  [2];  [3];  [1];  [4];  [4]
  1. Carnegie Mellon Univ., Pittsburgh, PA (United States)
  2. Zernike Institute of Advanced Materials Nijenborgh, Groningen (The Netherlands)
  3. Brookhaven National Lab. (BNL), Upton, NY (United States)
  4. Najing Univ., Nanjing (China)
+ Show Author Affiliations

Oligomeric thiophenes are commonly-used components in organic electronics and solar cells. These molecules stack and/or aggregate readily under the processing conditions used to form thin films for these applications, significantly altering their optical and charge-transport properties. To determine how these effects depend on the substitution pattern of the thiophene main chains, nano-aggregates of three sexi-thiophene (6T) oligomers having different alkyl substitution patterns were formed using solvent poisoning techniques and studied using steady-state and time-resolved emission spectroscopy. The results indicate the substantial role played by the side-chain substituents in determining the emissive properties of these species. Both the measured spectral changes and their dependence on substitution are well modeled by combined quantum chemistry and molecular dynamics simulations. The simulations connect the side-chain-induced disorder, which determines the favorable chain packing configurations within the aggregates, with their measured electronic spectra.

Research Organization:
Brookhaven National Laboratory (BNL), Upton, NY (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Grant/Contract Number:
SC00112704
OSTI ID:
1182498
Report Number(s):
BNL-107399-2015-JA; R&D Project: 16063; KC0403020
Journal Information:
Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory, Vol. 118, Issue 45; ISSN 1089-5639
Publisher:
American Chemical SocietyCopyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 13 works
Citation information provided by
Web of Science

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Cited By (6)

Unlocking the action mechanisms of molecular nonlinear optical absorption for optical conjugated polymers under aggregation states journal January 2019
Simulations of absorption spectra of conjugated oligomers: role of planar conformation and aggregation in condensed phase text January 2017
Effects of molecular architecture on morphology and photophysics in conjugated polymers: from single molecules to bulk journal January 2018
Simulations of absorption spectra of conjugated oligomers: role of planar conformation and aggregation in condensed phase text January 2017
Simulations of absorption spectra of conjugated oligomers: role of planar conformation and aggregation in condensed phase journal November 2017
Carbazole-Anthranyl π-Conjugates as Small and Stable Aggregation-Induced Emission-Active Fluorogens: Serving as a Reusable and Efficient Platform for Anticounterfeiting Applications with an Acid Key and Multicolor Ink for a Quill Pen journal October 2019

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