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Updated: Jun 14, 2025
Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
Published on: May 27, 2020
Hierarchical Modeling of the Nonlinear Optical Response of Composite Materials Based on Tetrathiafulvalene
Lucia Mydlova1, Bouchta Sahraoui2, Abdelkrim El-Ghayoury3
1Faculty of Science and Technology, Jan Dlugosz University, Al. Armii Krajowej 13/15, 42-200 Czestochowa, Poland.
Abstract:
The presented work concerns computational investigations of the physical properties of composite materials based on polymer matrix and nonlinear optical (NLO) active chromophores. The structural, electronic, and optical properties of selected tetrathiafulvalene (TTF)-based chromophores have been calculated using quantum chemical methods. The polymer matrix changes the physical properties of the inserted chromophores influencing their optical parameters. To explain the mechanism of the NLO signal occurrence from the composites based on poly(methyl methacrylate) (PMMA) matrix and TTF chromophores, their structures are modeled using the classical molecular dynamics. In consequence, the structural properties of the composites are discussed according to the NLO requirements. By developing the theoretical model based on a discrete multipole local field approach, the impact of polymer matrix on the optical properties of chromophores is explained.
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