TY - JOUR
T1 - Experimental and Ab-Initio Investigation of the Electrical Conductivity of Emeraldine Salt
AU - Ergönenç Yavas, Zeynep
AU - Cevher, Duygu
AU - Silis, Hasan Töre
AU - Cirpan, Ali
AU - Gülseren, Oğuz
AU - Franchini, Cesare
N1 - Publisher Copyright:
© 2023 American Chemical Society.
PY - 2023/4/13
Y1 - 2023/4/13
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=85151824514&partnerID=8YFLogxK
U2 - 10.1021/acs.jpcc.2c07962
DO - 10.1021/acs.jpcc.2c07962
M3 - Article
AN - SCOPUS:85151824514
VL - 127
SP - 6813
EP - 6824
JO - The Journal of Physical Chemistry Part C (Nanomaterials and Interfaces)
JF - The Journal of Physical Chemistry Part C (Nanomaterials and Interfaces)
SN - 1932-7447
IS - 14
ER -