Competing single-chain folding and multi-chain aggregation pathways control solution-phase aggregate morphology of organic semiconducting polymers

Boehm, Belinda; McNeill, Christopher R.; Huang, David M.

doi:10.1039/d2nr04750k

Cited by 7 publications

(10 citation statements)

References 94 publications

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“…As another example, Boehm and Huang et al have used a coarsegrained simulation model to argue that multiple-chain aggregation occurs more rapidly than single-chain folding/ collapse for semiflexible conjugated polymers. 240 The relative rates of these two processes have also been found to depend on the stiffness of the chain, with more flexible chains undergoing more rapid folding. Taken together, these works clearly demonstrate that, unlike traditional polymers, conjugated polymer can readily aggregate even at very dilute concentrations far below c* in common organic solvents due to strong π−π interactions.…”

Section: Conformation Of Conjugated Polymersmentioning

confidence: 99%

“…Besides, the solvents studied in this work are chloroform, toluene, and 1,2-dichlorobenzene (DCB) which are commonly considered as “good solvents” for conjugated polymers. As another example, Boehm and Huang et al have used a coarse-grained simulation model to argue that multiple-chain aggregation occurs more rapidly than single-chain folding/collapse for semiflexible conjugated polymers . The relative rates of these two processes have also been found to depend on the stiffness of the chain, with more flexible chains undergoing more rapid folding.…”

Section: Assembly Of Polymersmentioning

confidence: 99%

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From Solution to Thin Film: Molecular Assembly of π-Conjugated Systems and Impact on (Opto)electronic Properties

Khasbaatar,

Xu,

Lee

et al. 2023

Chem. Rev.

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The assembly of conjugated organic molecules from solution to solid-state plays a critical role in determining the thin film morphology and optoelectronic properties of solution-processed organic electronics and photovoltaics. During evaporative solution processing, π-conjugated systems can assemble via various forms of intermolecular interactions, forming distinct aggregate structures that can drastically tune the charge transport landscape in the solid-state. In blend systems composed of donor polymer and acceptor molecules, assembly of neat materials couples with phase separation and crystallization processes, leading to complex phase transition pathways which govern the blend film morphology. In this review, we provide an in-depth review of molecular assembly processes in neat conjugated polymers and nonfullerene small molecule acceptors and discuss their impact on the thin film morphology and optoelectronic properties. We then shift our focus to blend systems relevant to organic solar cells and discuss the fundamentals of phase transition and highlight how the assembly of neat materials and processing conditions can affect blend morphology and device performance.

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Section: Conformation Of Conjugated Polymersmentioning

confidence: 99%

Section: Assembly Of Polymersmentioning

confidence: 99%

From Solution to Thin Film: Molecular Assembly of π-Conjugated Systems and Impact on (Opto)electronic Properties

Khasbaatar,

Xu,

Lee

et al. 2023

Chem. Rev.

View full text Add to dashboard Cite

show abstract

“…12 The kinetic trapping of conjugated polymers into fiber-like morphologies has recently been proposed to explain unusual time-dependence of solution-phase SAXS data, and represents an unavoidable reality of conjugated polymer simulations. 53…”

Section: Msde Papermentioning

confidence: 99%

Electron and ion transport in semi-dilute conjugated polyelectrolytes: view from a coarse-grained tight binding model

Friday

Jackson

2023

Mol. Syst. Des. Eng.

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Section: Coarse-grained Modelmentioning

confidence: 99%

Electron and Ion Transport in Semi-Dilute Conjugated Polyelectrolytes: View from a Quantum-Mechanically Informed Coarse-Grained Model

Friday

Jackson

2023

Preprint

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Conjugated polyelectrolytes (CPEs) are a rising class of organic mixed ionic-electronic conductors, with applications in bio-interfacing electronics and energy harvesting and storage devices. Here, we employ a quantum mechanically informed coarse-grained model coupled with semiclassical rate theory to generate a first view of semidilute CPE morphologies and their corresponding ionic and electronic transport properties. We observe that the poor solvent quality of CPE backbones drives the formation of electrostatically repulsive fibers capable of forming percolating networks at semi- dilute concentrations. The thickness of the fibers and the degree of network connectivity are found to strongly influence the electronic mobilities of the morphologies. Calculated structure factors reveal that fiber formation alters the position and scaling of the inter-chain PE peak relative to good solvent predictions and induces a narrower distribution of interchain spacings. We also observe that electrostatic interactions play a significant role in determining CPE morphology, but have only a small impact on the local site energetics. This work presents a significant step forward in the ability to predict CPE morphology and ion-electron transport properties, and provides insights into how morphology influences electronic and ionic transport in conjugated materials.

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Competing single-chain folding and multi-chain aggregation pathways control solution-phase aggregate morphology of organic semiconducting polymers

Abstract: Understanding the solution-phase behaviour of organic semiconducting polymers is important for systematically improving the performance of devices based on solution-processed thin films of these molecules. Conventional polymer theory predicts that...

Cited by 7 publications

References 94 publications

From Solution to Thin Film: Molecular Assembly of π-Conjugated Systems and Impact on (Opto)electronic Properties

From Solution to Thin Film: Molecular Assembly of π-Conjugated Systems and Impact on (Opto)electronic Properties

Electron and ion transport in semi-dilute conjugated polyelectrolytes: view from a coarse-grained tight binding model

Electron and Ion Transport in Semi-Dilute Conjugated Polyelectrolytes: View from a Quantum-Mechanically Informed Coarse-Grained Model

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