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Authors
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Savchenko, V. A.; Guskova, O. A.
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Title
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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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Date
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03.07.2023
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Number
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0
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Abstract
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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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Publisher
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Reviews and Advances in Chemistry
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Wikidata
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Citation
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Reviews and Advances in Chemistry 12 (2022) 214–221
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DOI
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https://doi.org/10.1134/S2634827623700113
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