Please use this identifier to cite or link to this item: https://hdl.handle.net/20.500.11851/811
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dc.contributor.authorAtahan Evrenk, Şule-
dc.date.accessioned2019-03-22T06:52:27Z
dc.date.available2019-03-22T06:52:27Z
dc.date.issued2018
dc.identifier.citationAtahan-Evrenk, S. (2018). A quantitative structure–property study of reorganization energy for known p-type organic semiconductors. RSC Advances, 8(70), 40330-40337.en_US
dc.identifier.issn20462069
dc.identifier.urihttps://pubs.rsc.org/en/Content/ArticleLanding/2018/RA/C8RA07866A#!divAbstract-
dc.identifier.urihttps://hdl.handle.net/20.500.11851/811-
dc.description.abstractIntramolecular 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.en_US
dc.language.isoenen_US
dc.publisherRoyal Society of Chemistryen_US
dc.relation.ispartofRSC Advancesen_US
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.subjectSemiconducting organic compoundsen_US
dc.subjectCharge transferen_US
dc.subjectReorganization energiesen_US
dc.titleA Quantitative Structure-Property Study of Reorganization Energy for Known P-Type Organic Semiconductorsen_US
dc.typeArticleen_US
dc.departmentFaculties, School of Medicine, Department of Basic Medical Sciencesen_US
dc.departmentFakülteler, Tıp Fakültesi, Temel Tıp Bilimleri Bölümütr_TR
dc.identifier.volume8en_US
dc.identifier.issue70en_US
dc.identifier.startpage40330en_US
dc.identifier.endpage40337en_US
dc.relation.tubitakBIDEB 2232,114C153
dc.identifier.wosWOS:000452778800049en_US
dc.identifier.scopus2-s2.0-85058240543en_US
dc.institutionauthorAtahan Evrenk, Şule-
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.identifier.scopusqualityQ1-
item.openairetypeArticle-
item.languageiso639-1en-
item.grantfulltextopen-
item.fulltextWith Fulltext-
item.openairecristypehttp://purl.org/coar/resource_type/c_18cf-
item.cerifentitytypePublications-
crisitem.author.dept03.14. Department of Internal Medicine-
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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