Effect of Polymer Composition on the Optical Properties of a New Aggregation-Induced Emission Fluorophore: A Combined Experimental and Computational Approach

Alberto Picchi, Qinfan Wang, Francesco Ventura, Cosimo Micheletti, Jesse Heijkoop, Francesco Picchioni, Ilaria Ciofini, Carlo Adamo*, Andrea Pucci*

*Corresponding author for this work

Research output: Contribution to journalArticleAcademicpeer-review

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Nowadays, fluorophores with a tetraphenylethylene (TPE) core are considered interesting due to the aggregation-induced emission (AIE) behavior that enables their effective use in polymer films. We propose a novel TPE fluorophore (TPE-BPAN) bearing two dimethylamino push and a 4-biphenylacetonitrile pull moieties with the typical AIE characteristics in solution and in the solid state, as rationalized by DFT calculations. Five different host polymer matrices with different polarity have been selected: two homopolymers of poly(methylmethacrylate) (PMMA) and poly(cyclohexyl methacrylate) (PCHMA) and three copolymers at different compositions (P(MMA-co-CHMA) 75:25, 50:50, and 25:75 mol%). The less polar comonomer of CHMA appeared to enhance TPE-BPAN emission with the highest quantum yield (QY) of about 40% measured in P(MMA-co-CHMA) 75:25. Further reduction in polymer polarity lowered QY and decreased the film stability and adhesion to the glass surface. LSC performances were not significantly affected by the matrix’s polarity and resulted in around one-third of the state-of-the-art due to the reduced QY of TPE-BPAN. The theoretical investigation based on density functional theory (DFT) calculations clarified the origin of the observed AIE and the role played by the environment in modulating the photophysical behavior.

Original languageEnglish
Article number3530
Issue number17
Publication statusPublished - Sept-2023


  • aggregation-induced emission
  • density functional theory investigations
  • luminescent solar concentrator
  • methacrylate copolymers
  • optical and device efficiencies
  • push–pull tetraphenylethylene fluorophore
  • quantum yield (TPE)

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