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Title: A quantitative structure-property study of reorganization energy for known p-type organic semiconductors
Authors: Atahan Evrenk, Şule
Keywords: Semiconducting organic compounds
Charge transfer
Reorganization energies
Issue Date: 2018
Publisher: Royal Society of Chemistry
Source: Atahan-Evrenk, S. (2018). A quantitative structure–property study of reorganization energy for known p-type organic semiconductors. RSC Advances, 8(70), 40330-40337.
Abstract: Intramolecular reorganization energy (RE), which quantifies the electron-phonon coupling strength, is an important charge transport parameter for the theoretical characterization of molecular organic semiconductors (OSCs). On a small scale, the accurate calculation of the RE is trivial; however, for large-scale screening, faster approaches are desirable. We investigate the structure-property relations and present a quantitative structure-property relationship study to facilitate the computation of RE from molecular structure. To this end, we generated a compound set of 171, which was derived from known p-type OSCs built from moieties such as acenes, thiophenes, and pentalenes. We show that simple structural descriptors such as the number of atoms, rings or rotatable bonds only weakly correlate with the RE. On the other hand, we show that regression models based on a more comprehensive representation of the molecules such as SMILES-based molecular signatures and geometry-based molecular transforms can predict the RE with a coefficient of determination of 0.7 and a mean absolute error of 40 meV in the library, in which the RE ranges from 76 to 480 meV. Our analysis indicates that a more extensive compound set for training is necessary for more predictive models.
ISSN: 20462069
Appears in Collections:Scopus İndeksli Yayınlar Koleksiyonu / Scopus Indexed Publications Collection
Temel Tıp Bilimleri Bölümü / Department of Basic Medical Sciences
WoS İndeksli Yayınlar Koleksiyonu / WoS Indexed Publications Collection

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