Why does solvent treatment increase the conductivity of PEDOT : PSS? Insight from molecular dynamics simulations

Modarresi, M.; Zozoulenko, Igor

doi:10.1039/d2cp02655d

Cited by 15 publications

(19 citation statements)

References 64 publications

(122 reference statements)

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“…Some of the water might even enter the electrolyte which might increase ion mobility. Furthermore, the PEDOT:PSS morphology has to be considered as well [ 50 , 51 ]. Typically, an interpenetrating continuous structure of PEDOT and PSS is assumed, whereas electronic charge transport is strongly influenced by the crystallinity of the PEDOT phase.…”

Section: Resultsmentioning

confidence: 99%

Electrically switchable metallic polymer metasurface device with gel polymer electrolyte

et al. 2023

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We present an electrically switchable, compact metasurface device based on the metallic polymer PEDOT:PSS in combination with a gel polymer electrolyte. Applying square-wave voltages, we can reversibly switch the PEDOT:PSS from dielectric to metallic. Using this concept, we demonstrate a compact, standalone, and CMOS compatible metadevice. It allows for electrically controlled ON and OFF switching of plasmonic resonances in the 2–3 µm wavelength range, as well as electrically controlled beam switching at angles up to 10°. Furthermore, switching frequencies of up to 10 Hz, with oxidation times as fast as 42 ms and reduction times of 57 ms, are demonstrated. Our work provides the basis towards solid state switchable metasurfaces, ultimately leading to submicrometer-pixel spatial light modulators and hence switchable holographic devices.

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Section: Resultsmentioning

confidence: 99%

Electrically switchable metallic polymer metasurface device with gel polymer electrolyte

et al. 2023

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“…22−28 Here, we focus on the discussion about the effect of the additives. Adding additives into to the pristine PEDOT:PSS solution, such as Triton X-100 (Triton or TX), ethylene glycol (EG), dimethyl sulfoxide (DMSO) (chemical structures in Figure 1f), or D-sorbitol, is regarded as a convenient approach to bring a higher conductivity by altering the PEDOT:PSS configurations, 29 which is also called "secondary doping". These additives can be roughly divided into "surfactants" and "cosolvents".…”

Section: ■ Introductionmentioning

confidence: 99%

“…Thus, numerous efforts have been implemented to optimize the electrical properties of PEDOT:PSS, including changing the configuration of the PEDOT:PSS solution, adding additives, and varying annealing temperature and post-treatment conditions. − Here, we focus on the discussion about the effect of the additives. Adding additives into to the pristine PEDOT:PSS solution, such as Triton X-100 (Triton or TX), ethylene glycol (EG), dimethyl sulfoxide (DMSO) (chemical structures in Figure f), or d -sorbitol, is regarded as a convenient approach to bring a higher conductivity by altering the PEDOT:PSS configurations, which is also called “secondary doping”. These additives can be roughly divided into “surfactants” and “co-solvents”.…”

Section: Introductionmentioning

confidence: 99%

Photoelectron Spectroscopy Reveals the Impact of Solvent Additives on Poly(3,4-ethylenedioxythiophene):poly(styrenesulfonate) Thin Film Formation

Zhang

Wang

et al. 2023

ACS Phys. Chem Au

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The conductive polymer poly(3,4-ethylenedioxythiophene):poly(styrenesulfonate) (PEDOT:PSS) is used in a manifold of electronic applications, and controlling its conductivity is often the key to attain a superior device performance. To that end, solvent additives like Triton, ethylene glycol (EG), or dimethyl sulfoxide (DMSO) are regularly incorporated. In our comprehensive study, we prepare PEDOT:PSS thin films with seven different additive combinations and with thicknesses ranging from 6 to 300 nm on indium-tin-oxide (ITO) substrates. We utilize X-ray photoelectron spectroscopy (XPS) to access the PSS-to-PEDOT ratio and the PSS–-to-PSSH ratio in the near-surface region and ultraviolet photoelectron spectroscopy (UPS) to get the work function (WF). In addition, the morphology and conductivity of these samples are obtained. We found that the WF of the prepared thin films for each combination becomes saturated at a thickness of around 50 nm and thinner films show a lower WF due to the inferior coverage on the ITO. Furthermore, the WF shows a better correlation with the PSS–-to-PSSH ratio than the commonly used PSS-to-PEDOT ratio as PSS– can directly affect the surface dipole. By adding solvent additives, a dramatic increase in the conductivity is observed for all PEDOT:PSS films, especially when DMSO is involved. Moreover, adding the additive Triton (surfactant) helps to suppress the WF fluctuation for most films of each additive combination and contributes to weaken the surface dipole, eventually leading to a lower and thickness-independent WF.

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“…During recent years, molecular modeling of conducting polymers, in particular, PEDOT, became a powerful tool not only complementing experimental studies but also providing essential theoretical insight and quantitative predictions of various aspects of the electronic, optical, transport, and morphological properties of the materials at hand. This includes simulation and modeling of optical properties, , morphology, − effects of solvents , and ionic liquids, , effect of substrate, thermoelectric properties, − and electronic transport ,− (for a review, see ref ). Calculations of ion diffusion were recently reported for PEDOT:tosylate and mixed conducting polymers .…”

Section: Introductionmentioning

confidence: 99%

What Can We Learn about PEDOT:PSS Morphology from Molecular Dynamics Simulations of Ionic Diffusion?

et al. 2023

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Poly(3,4-ethylenedioxythiophene) polystyrene sulfonate (PEDOT:PSS) is one of the most important mixed electron-ion conducting polymers, where the efficiency of the ion transport is crucial for many of its applications. Despite the impressive experimental progress in the determination of ionic mobilities in PEDOT:PSS, the fundamentals of ion transport in this material remain poorly understood, and the theoretical insight into the ion diffusion on the microscopical level is completely missing. In the present paper, a Martini 3 coarse-grained molecular dynamics (MD) model for PEDOT:PSS is developed and applied to calculate the ion diffusion coefficients and ion distribution in the film. We find that the ion diffusion coefficients for Na+ ions are practically the same in the PEDOT-rich and PSS-rich regions and do not show sensitivity to the oxidation level. We compare the calculated diffusion coefficients with available experimental results. Based on this comparison and based on the MD morphology simulation of PEDOT:PSS revealing the formation of pores inside the film, we revise a commonly accepted granular morphological model of PEDOT:PSS. Namely, we argue that PEDOT:PSS films, in addition to PEDOT-rich and PSS-rich regions, must contain a network of pores where the ion diffusion takes place.

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Why does solvent treatment increase the conductivity of PEDOT : PSS? Insight from molecular dynamics simulations

Abstract: Poly(3,4-ethylenedioxythiophene):polystyrenesulfonate (PEDOT:PSS) is one of the most important conducting polymers. In its pristine form its electrical conductivity is low, but it can be enhanced by several orders of magnitude by...

Cited by 15 publications

References 64 publications

Electrically switchable metallic polymer metasurface device with gel polymer electrolyte

Electrically switchable metallic polymer metasurface device with gel polymer electrolyte

Photoelectron Spectroscopy Reveals the Impact of Solvent Additives on Poly(3,4-ethylenedioxythiophene):poly(styrenesulfonate) Thin Film Formation

What Can We Learn about PEDOT:PSS Morphology from Molecular Dynamics Simulations of Ionic Diffusion?

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