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

Date

2022-09-05

Author

Özdemir, Erhan
Yıldırım, Erol

Metadata

Show full item record

This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Item Usage Stats

162
views

0
downloads

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.

URI

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

Conference Name

16th Nanoscience and Nanotechnology Conference

Collections

Department of Chemistry, Conference / Seminar

Suggestions

OpenMETU
Core

Nonlinear compressible finite viscoleasticity of epoxy-based polymers Dal, Hüsnü; Gromala, P. J.; Han, B. (2019-01-01) Epoxy-based polymers are widely used in the semiconductor industry as thermal and/or electrical interfaces and as encapsulating material. In the automotive industry, epoxy-based molding compounds (EMCs) are often used to protect not only the single IC packages but also the entire electronic control units (ECUs) (or the power modules). The stress caused by the mismatch of the coefficient of thermal expansion (CTE) between EMC and adjacent materials is one of the major causes for premature failure. In the tem...
Electrochromic and photovoltaic applications of benzotriazole bearing donor acceptor type conjugated polymers Baran, Derya; Toppare, Levent Kamil; Department of Chemistry (2010) Organic semi-conductors are of great interest since these compounds can be utilized as active layers in many device applications such as ECDs, LEDs and solar cells. Incorporating the benzotriazole units into the polymer backbone enhances the optical properties of donor units. Hexyl thiophene and pyrrole are commonly used as electron donor materials. Benzotriazole can be coupled to hexyl thiophene or pyrrole to yield materials which can be polymerized to give donor acceptor type polymers. These materials are...
Electronic properties of transition metal oxides Mete, Ersen; Ellialtıoğlu, Süleyman Şinasi; Department of Physics (2003) Transition metal oxides constitute a large class of materials with variety of very interesting properties and important technological utility. A subset with perovskite structure has been the subject matter of the current theoretical investigation with an emphasis on their electronic and structural behavior. An analytical and a computational method are used to calculate physical entities like lattice parameters, bulk moduli, band structures, density of electronic states and charge density distributions for v...
Spray processable ambipolar benzotriazole bearing electrochromic polymers with multi-colored and transmissive states Hızalan, Gönül; Toppare, Levent Kamil; Department of Chemistry (2011) The interest towards organic semi-conductors increased due to their tunable band gaps, redox properties, processability and low cost in the field of conducting polymers. Electrochromic materials have the ability to change color by altering their redox state. In the context of low cost flexible display device technology, requirements can be fulfilled with accessible multi-colored electrochromic polymers. In this study, we report the chemical synthesis and electrochromic properties of two spray processable, a...
Thermal effects of gate connected field-plates and surface passivation on AlGaN/GaN HEMTs Kara, Doğacan; Okutucu Özyurt, Hanife Tuba; Dönmezer, Nazlı; Department of Mechanical Engineering (2018) AlGaN/GaN high electron mobility transistors (HEMTs) are widely preferred in automotive, space, and military applications due to their superior electrical and thermal properties. However, when operated in full capacity, their electrical reliability drops significantly due to electron collapse, device degradation, concentrated heating, and mechanical stresses. To increase the reliability and maximum performance of GaN HEMTs, field-plate and surface passivation technologies are used frequently. Although signi...

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.