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The Effect of Alkyl Substitutes on the Characteristics of Charge Transfer in Stacks of D–π–A–π–D Molecules

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Abstract

This paper describes the results of calculations using the density functional method to determine the parameters governing charge transfer rates in stacks composed of “donor (D)–π-bridge–acceptor (A)–π-bridge–donor (D)” molecules. The Marcus theory is employed to calculate the reorganization energy, which is a property of individual molecules, and the charge transfer integral, which is calculated for molecular dimers. Another important structural property of the molecules is the side substituent of the acceptor block, that is, short linear or branched alkyl chains. These can influence the reorganization energy values and the morphology of the film, which, in turn, impacts the charge transfer integral. Finally, the Einstein–Smoluchowski formula is used to determine the electron and hole mobility for transport along the stacking direction. The calculated values are then compared to experimental data found in the literature for polymers with similar monomer units that only differ in the length of their acceptor block substituent.

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ACKNOWLEDGMENTS

Quantum-chemical calculations were performed on the HPC/ZIH supercomputer, Dresden University of Technology, and the Material Studio Machine of the Institute for Polymer Research of the Leibniz Scientific Association (Dresden).

Funding

The study was supported by Deutsche Forschungsgemeinschaft (DFG), project GU1510/5-1.

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Authors and Affiliations

  1. Leibniz-Institute of Polymer Research Dresden, Institute Theory of Polymers, 01069, Dresden, Germany

    V. A. Savchenko & O. A. Guskova

  2. Technische Universität Dresden, Dresden Center for Computational Materials Science, 01062, Dresden, Germany

    O. A. Guskova

Authors
  1. V. A. Savchenko
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  2. O. A. Guskova
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Correspondence to O. A. Guskova.

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The authors declare that they have no conflicts of interest.

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Translated by M. Chubarova

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Savchenko, V.A., Guskova, O.A. The Effect of Alkyl Substitutes on the Characteristics of Charge Transfer in Stacks of D–π–A–π–D Molecules. rev. and adv. in chem. 12, 214–221 (2022). https://doi.org/10.1134/S2634827623700113

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  • DOI: https://doi.org/10.1134/S2634827623700113

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