Experimental and Ab-Initio Investigation of the Electrical Conductivity of Emeraldine Salt

Autor(en)

Zeynep Ergönenç Yavas, Duygu Cevher, Hasan Töre Silis, Ali Cirpan, Oğuz Gülseren, Cesare Franchini

Abstrakt

We 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.

Organisation(en)

Computergestützte Materialphysik

Externe Organisation(en)

Turkish Aerospace Industries Inc., Middle East Technical University, Gazi Üniversitesi, Bilkent University, TUBITAK Research Institute for Fundamental Sciences, Università di Bologna

Journal

Journal of Physical Chemistry C

Band

127

Seiten

6813–6824

Anzahl der Seiten

12

ISSN

1932-7447

DOI

https://doi.org/10.1021/acs.jpcc.2c07962

Publikationsdatum

04-2023

Peer-reviewed

Ja

ÖFOS 2012

103023 Polymerphysik, 103018 Materialphysik

ASJC Scopus Sachgebiete

Electronic, Optical and Magnetic Materials, Allgemeine Energie, Physical and Theoretical Chemistry, Surfaces, Coatings and Films

Link zum Portal

https://ucrisportal.univie.ac.at/de/publications/c29c48ac-079d-40b3-ad9e-23622402bc1b