Experimental and ab-initio investigation of the electrical conductivity of emeraldine salt

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buir.contributor.authorGülseren, Oğuz
buir.contributor.orcidGülseren, Oğuz|0000-0002-7632-0954
dc.citation.epage6824en_US
dc.citation.issueNumber14
dc.citation.spage6813
dc.citation.volumeNumber127
dc.contributor.authorErgönenç Yavas, Z.
dc.contributor.authorCevher, D.
dc.contributor.authorSilis, H. T.
dc.contributor.authorCirpan, A.
dc.contributor.authorGülseren, Oğuz
dc.contributor.authorFranchini, C.
dc.date.accessioned2024-03-22T15:50:58Z
dc.date.available2024-03-22T15:50:58Z
dc.date.issued2023-03-31
dc.departmentInstitute of Materials Science and Nanotechnology (UNAM)
dc.description.abstractWe present an experimental and first-principles study to describe the changes in the electrical conductivity properties of the Emeraldine Salt (ES) form of polyaniline when using two different synthesis methods. The ES powders obtained by the interfacial synthesis method (PANI-I) exhibit higher electrical conductivity than that of the powders obtained by the conventional method (PANI-C). Investigation of the calculated band structure and density of states together with experimentally obtained optical-absorption spectra and the magnetic measurements indicate that PANI-I differs from PANI-C with respect to its localized defect state type which significantly alters the intrinsic conductivity. Furthermore, comparative studies of bond length, dihedral angles, and relative stabilities of Leucomeraldine Base, Emeraldine Base, ES Bipolaron state (ESB), and Polaron state (ESP) indicate that ESB and ESP states might coexist. Additionally, we confirm that increasing the length of the polymer chain to octamer in the unit cell does not influence the relative stability between ESB and ESP defect states.
dc.embargo.release2024-03-31
dc.identifier.doi10.1021/acs.jpcc.2c07962
dc.identifier.eissn1932-7455
dc.identifier.issn1932-7447
dc.identifier.urihttps://hdl.handle.net/11693/115099
dc.language.isoEnglish
dc.publisherAmerican Chemical Society
dc.relation.isversionofhttps://doi.org/10.1021/acs.jpcc.2c07962
dc.rightsCC BY 4.0 DEED (Attribution 4.0 International)
dc.rights.urihttps://creativecommons.org/licenses/by/4.0/
dc.source.titleJournal of Physical Chemistry C
dc.titleExperimental and ab-initio investigation of the electrical conductivity of emeraldine salt
dc.typeArticle

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