The Effects of Side-Chain-Induced Disorder on the Emission Spectra and Quantum Yields of Oligothiophene Nanoaggregates: A Combined Experimental and MD-TDDFT Study

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• 作者：Jiyun Hong ; SuKyung Jeon ; Janice J. Kim ; Diane Devi ; Kelly Chacon-Madrid ; Wynee Lee ; Seung Moh Koo ; Jurjen Wildeman ; Matthew Y. Sfeir ; Linda A. Peteanu ; Jin Wen ; Jing Ma
• 刊名：Journal of Physical Chemistry A
• 出版年：2014
• 出版时间：November 13, 2014
• 年：2014
• 卷：118
• 期：45
• 页码：10464-10473
• 全文大小：662K
• ISSN：1520-5215

文摘

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, nanoaggregates of three sexithiophene 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.