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• W4308120134 endingPage "13305" @default.
• W4308120134 startingPage "13305" @default.
• W4308120134 abstract "Charge transport in crystalline organic semiconductors (OSCs) is considerably hindered by low-frequency vibrations introducing dynamic disorder in the charge transfer integrals. Recently, we have shown that the contributions of various vibrational modes to the dynamic disorder correlate with their Raman intensities and suggested a Raman-based approach for estimation of the dynamic disorder and search for potentially high-mobility OSCs. In the present paper, we showcase this approach by revealing the highest-mobility OSC(s) in two series of crystalline naphthalene diimide derivatives bearing alkyl or cycloalkyl substituents. In contrast to our previous studies, Raman spectra are not measured, but are instead calculated using periodic DFT. As a result, an OSC with a potentially high charge mobility is revealed in each of the two series, and further mobility calculations corroborate this choice. Namely, for the naphthalene diimide derivatives with butyl and cyclopentyl substituents, the estimated room-temperature isotropic electron mobilities are as high as 6 and 15 cm2 V-1 s-1, respectively, in the latter case even exceeding 20 cm2 V-1 s-1 in a two-dimensional plane. Thus, our results highlight the potential of using the calculated Raman spectra to search for high-mobility crystalline OSCs and reveal two promising OSCs, which were previously overlooked." @default.
• W4308120134 created "2022-11-08" @default.
• W4308120134 creator A5036518920 @default.
• W4308120134 creator A5050927944 @default.
• W4308120134 creator A5089216478 @default.
• W4308120134 date "2022-11-01" @default.
• W4308120134 modified "2023-10-01" @default.
• W4308120134 title "High-Mobility Naphthalene Diimide Derivatives Revealed by Raman-Based In Silico Screening" @default.
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• W4308120134 doi "https://doi.org/10.3390/ijms232113305" @default.
• W4308120134 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/36362092" @default.
• W4308120134 hasPublicationYear "2022" @default.

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