Electrical Conductivity Enhancement Mechanism of Acid Treated PEDOT:PSS by Molecular Modeling Methods

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2022-09-05

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Özdemir, Erhan
Yıldırım, Erol

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Poly(3,4-ethylenedioxythiophene):polystyrenesulfonate (PEDOT:PSS) is a conductive polymer which attract widespread interest both in the organic electronic literature and industry due to its high stability, processability and high rate of conductivity. It has good film-forming, transparency and thermal stability. Its electrical conductivity can be increased by solvent treatment such as with organic solvents, ionic liquids, acids etc. It was demonstrated that 500 folds of increase from 0.2 Scm-1 to 100 Scm-1 in the electrical conductivity of PEDOT:PSS can be achieved by solvent treatment. PEDOT:PSS treated with aqueous solutions of various salts showed that soft cations like Cu2+, Ag+ and In3+ increased the conductivity by 2 orders of magnitude while the effect of hard cations like Li+, Na+, Mg+ was negligible. Experimental groups reached electrical conductivity over 4000 Scm-1 by treating PEDOT:PSS film with H2SO4. 5 Proposed mechanism for this enhancement is that, H3SO4 + and HSO4 - ions from the autoprotolysis of H2SO4 hold PEDOT and PSS nanofibrils together and disordered PEDOT:PSS becomes highly ordered. Another proposed mechanism is that, PSS is removed from the surface of PEDOT:PSS film during solvent treatment, resulting in the enhancement of conductivity since PEDOT is the conducting part of the film. It was also claimed that after organic solvent treatment and removal of PSS, PEDOT with coiled structure turns into extended coil or linear structure. In another study, conductivity enhancement is proposed to be due to the change in resonant structure of PEDOT from benzoid to quinoid structure.9 We previously showed that conductivity enhancement of PEDOT:PSS with DMSO treatment was examined with density functional theory (DFT) calculations, molecular dynamics (MD) studies and hydrophobicity studies and removal of the PSSH with DMSO is suggested to be the enhancement mechanism. In this study, enhancement mechanism of the electrical conductivity by the H2SO4 treatment will be investigated by first principle methods and classical simulation studies.

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https://drive.google.com/file/d/1hxxaEshJ1JoI3JFjDE2Nt8IndaTi0JS-/view
https://hdl.handle.net/11511/101604

Conference Name

16th Nanoscience and Nanotechnology Conference

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Department of Chemistry, Conference / Seminar

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Citation Formats

E. Özdemir and E. Yıldırım, “Electrical Conductivity Enhancement Mechanism of Acid Treated PEDOT:PSS by Molecular Modeling Methods,” presented at the 16th Nanoscience and Nanotechnology Conference, Ankara, Türkiye, 2022, Accessed: 00, 2023. [Online]. Available: https://drive.google.com/file/d/1hxxaEshJ1JoI3JFjDE2Nt8IndaTi0JS-/view.