Ionic liquid decoration for the hole transport improvement of PEDOT

Ding, Wei‐Lu; Peng, Xing‐Liang; Sun, Zhu-Zhu; Bi, Kai-Lun; Zhang, Yaqin; Wang, Yanlei; Ji, Lin; He, Hongyan

doi:10.1039/d1ma00040c

Cited by 8 publications

(5 citation statements)

References 62 publications

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“…Then, what about IL cations? Since early pioneering work on ILs and surfactants, , IL treatment of PEDOT:PSS has mostly (with rare exceptions) − focused on varying the IL anion X – while fixing IL cation A + as EMIM + or its longer side-chain (e.g., butyl) variants such as BMIM + . However, are they really the optimal cations for this purpose?…”

Section: Introductionmentioning

confidence: 99%

Hard-Cation-Soft-Anion Ionic Liquids for PEDOT:PSS Treatment

et al. 2022

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A promising conducting polymer poly(3,4-ethylenedioxythiophene):poly(styrenesulfonate) (PEDOT:PSS) experiences significant conductivity enhancement when treated with proper ionic liquids (ILs). Based on the hard-soft-acid-base principle, we propose a combination of a hydrophilic hard cation A+ (instead of the commonly used 1-ethyl-3-methyl imidazolium, EMIM+) and a hydrophobic soft anion X– (such as tetracyanoborate, TCB–) as the best ILs for this purpose. Such ILs would decouple hydrophilic-but-insulating PSS– from conducting-but-hydrophobic PEDOT+ most efficiently by strong interactions with hydrophilic A+ and hydrophobic X–, respectively. Such a favorable ion exchange between PEDOT+:PSS– and A+:X– ILs would allow the growth of conducting PEDOT+ domains decorated by X–, not disturbed by PSS– or A+. Using density functional theory calculations and molecular dynamics simulations, we demonstrate that a protic cation- (aliphatic N-alkyl pyrrolidinium, in particular) combined with the hydrophobic anion TCB– indeed outperforms EMIM+ by promptly leaving hydrophobic TCB– and strongly binding to hydrophilic PSS–.

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Section: Introductionmentioning

confidence: 99%

Hard-Cation-Soft-Anion Ionic Liquids for PEDOT:PSS Treatment

et al. 2022

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“…Computational approaches can support experimental investigations where techniques limit the resolution of measurements. The breadth of computational methodologies employed highlights the intricacy of molecular interactions at this length scale: density functional theory (DFT), − all-atom molecular dynamics (MD), − and coarse-grained (CG) MD techniques , are commonly employed to investigate the nanoscale morphological phenomena in PEDOT:PSS and related systems.…”

Section: Introductionmentioning

confidence: 99%

Atomistic Modeling of PEDOT:PSS Complexes II: Force Field Parameterization

2021

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The conductive polymer complex poly(3,4-ethylenedioxythiophene) polystyrene sulfonate (PEDOT:PSS) is integral to many next-generation polymeric devices. All-atom molecular dynamics (MD) is increasingly employed to probe film microstructure, but the commonly used Generalized AMBER Force Field (GAFF) parameters remain unvalidated for this system. Here, we develop all-atom force fields for both undoped and highly doped PEDOT compatible with GAFF. Molecular geometries, vibrational energies, torsional profiles, and conformational energetics calculated with density functional theory comprise the training data. The optimized force fields improve upon GAFF for all the training data, including notable improvements in torsional barriers, and capture the finite size of charge carriers in doped PEDOT. Although GAFF predicts similar behavior between undoped and doped polymers, our models identify meaningful differences in ground-state geometry, vibrational spectra, and torsional barriers between the two. Furthermore, vacuum MD simulations show that the neutral polymer is more flexible than the highly doped polymer, primarily due to the weaker inter-monomer dihedral potentials. The foregoing trends are directly attributable to the aromatic-to-quinoid transition PEDOT experiences upon doping. This coupling between doping and molecular flexibility highlights the importance of charge−geometry interactions in atomistic modeling and should be considered while modeling conjugated polymers beyond PEDOT.

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“…As a result, only limited research concerning cation selection has been documented because the IL treatment of PEDOT:PSS has predominantly centered on modifying the IL anion; while, keeping the IL cation constant as EMIM + . [ 97 ] Nevertheless, it is essential to take into account the impact of diverse cationic species on the structure and conductivity of PEDOT:PSS when deciding upon suitable ILs.…”

Section: Selection Principles Of Ilsmentioning

confidence: 99%

Boosting the Performance of PEDOT:PSS Based Electronics Via Ionic Liquids

Li,

Pang,

Wang

et al. 2024

Advanced Materials

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The conducting polymer poly(3,4‐ethylenedioxythiophene):poly(styrenesulfonate) (PEDOT:PSS) offers superior advantages in electronics due to its remarkable combination of high electrical conductivity, excellent biocompatibility, and mechanical flexibility, making it an ideal material among electronic skin, health monitoring, and energy harvesting and storage. Nevertheless, pristine PEDOT:PSS films exhibit limitations in terms of both low conductivity and stretchability, while conventional processing techniques cannot enhance these properties simultaneously, facing the dilemma that highly conductive interconnected PEDOT:PSS domains are susceptible to tensile strain. Via modifying PEDOT:PSS with ionic liquids (ILs), not only a synergistic enhancement of the electrical and mechanical properties can be achieved, but also the requirements for the printable bioelectronic are satisfied. In this comprehensive review, we have undertaken the task of providing a thorough examination of the mechanisms and applications of ILs as modifiers for PEDOT:PSS. First, the theoretical mechanisms governing the interactions between ILs and PEDOT:PSS is discussed detailly. Then, we have reviewed the enhanced properties and the elucidation of the underlying mechanisms achieved through the incorporation of ILs. Next, specific applications of ILs‐modified PEDOT:PSS relevant to bioelectronic devices are presented. Lastly, we offer a concise summary and engage in a discussion regarding the opportunities and challenges in this exciting field.This article is protected by copyright. All rights reserved

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Ionic liquid decoration for the hole transport improvement of PEDOT

Abstract: Ionic liquid (IL) plays important role in conducting poly(3,4-ethylenedioxythiophene) (PEDOT) based electronics and thermoelectrics from the morphology and electronic property regulating. Herein, the hole transport and interface electronic coupling of...

Cited by 8 publications

References 62 publications

Hard-Cation-Soft-Anion Ionic Liquids for PEDOT:PSS Treatment

Hard-Cation-Soft-Anion Ionic Liquids for PEDOT:PSS Treatment

Atomistic Modeling of PEDOT:PSS Complexes II: Force Field Parameterization

Boosting the Performance of PEDOT:PSS Based Electronics Via Ionic Liquids

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