Aggregation and Solubility of a Model Conjugated Donor–Acceptor Polymer

Reid, Daniel; Jackson, Nicholas E.; Bourque, Alexander J.; Snyder, Chad R.; Jones, Ronald L.; Pablo, Juan J. de

doi:10.1021/acs.jpclett.8b01738

Cited by 41 publications

(68 citation statements)

References 47 publications

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“…Recently, there have been increasing interest of utilizing simulations to study conjugated polymers, with the focus on the morphology, charge‐transport property, solubility, etc. However, the study of the T g for conjugated polymers is limited .…”

Section: Future Lookmentioning

confidence: 99%

Glass Transition Phenomenon for Conjugated Polymers

Qian

Cao

Galuska

et al. 2019

Macro Chemistry & Physics

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Conjugated polymers are emerging as promising building blocks for a broad range of modern applications including skin‐like electronics, wearable optoelectronics, and sensory technologies. In the past three decades, the optical and electronic properties of conjugated polymers have been extensively studied, while their thermomechanical properties, especially the glass transition phenomenon which fundamentally represents the polymer chain dynamics, have received much less attention. Currently, there is a lack of design rules that underpin the glass transition temperature of these semirigid conjugated polymers, putting a constraint on the rational polymer design for flexible stretchable devices and stable polymer glass that is needed for the devices’ long‐term morphology stability. In this review article, the glass transition phenomenon for polymers, glass transition theories, and characterization techniques are first discussed. Then previous studies on the glass transition phenomenon of conjugated polymers are reviewed and a few empirical design rules are proposed to fine‐tune the glass transition temperature for conjugated polymers. The review paper is finished with perspectives on future directions on studying the glass transition phenomena of conjugated polymers. The goal of this perspective is to draw attention to challenges and opportunities of controlling, predicting, and designing polymeric semiconductors, specifically to accommodate their end use.

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Section: Future Lookmentioning

confidence: 99%

Glass Transition Phenomenon for Conjugated Polymers

Qian

Cao

Galuska

et al. 2019

Macro Chemistry & Physics

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“…Here,

was estimated from the solubility parameter ( δ ), obtained from contact angle ( θ ) measurements and literature sources [ 18 , 19 , 44 , 53 , 65 , 70 , 71 , 72 , 73 , 74 ]. However, if θ is measured for the polymer/fullerene blends, it will not provide any decoupled surface energy (

) for each component.…”

Section: Resultsmentioning

confidence: 99%

“…Then, our analysis was extended to other high-performance low bandgap polymers such as PTB7 and PffBT4T-2OD. Here, PTB7 denotes poly[[4,8-bis[(2-ethylhexyl)oxy]benzo[1,2-b:4,5-b’]dithiophene-2,6-diyl] [3- fluoro-2-[(2-ethylhexyl)carbonyl]thieno[3,4-b]thiophenediyl]] [ 63 , 64 , 65 ], and PffBT4T-2OD stands for poly[(5,6-difluoro-2,1,3-benzothiadiazol-4,7-diyl)-alt-(3,3‴-di (2-octyldodecyl) 2,2′;5′,2″; 5″,2‴-quarterthiophen-5,5‴-diyl)] [ 44 , 66 ]. Finally, the phase diagrams of ternary CB/PTB7/ITIC and CB/PffBT4T-2OD/ITIC systems were constructed.…”

Section: Introductionmentioning

confidence: 99%

Phase Diagrams of Ternary π-Conjugated Polymer Solutions for Organic Photovoltaics

Kim

2021

Polymers

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Phase diagrams of ternary conjugated polymer solutions were constructed based on Flory-Huggins lattice theory with a constant interaction parameter. For this purpose, the poly(3-hexylthiophene-2,5-diyl) (P3HT) solution as a model system was investigated as a function of temperature, molecular weight (or chain length), solvent species, processing additives, and electron-accepting small molecules. Then, other high-performance conjugated polymers such as PTB7 and PffBT4T-2OD were also studied in the same vein of demixing processes. Herein, the liquid-liquid phase transition is processed through the nucleation and growth of the metastable phase or the spontaneous spinodal decomposition of the unstable phase. Resultantly, the versatile binodal, spinodal, tie line, and critical point were calculated depending on the Flory-Huggins interaction parameter as well as the relative molar volume of each component. These findings may pave the way to rationally understand the phase behavior of solvent-polymer-fullerene (or nonfullerene) systems at the interface of organic photovoltaics and molecular thermodynamics.

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“…Here, stiff π-conjugated polymers were shown to tend to form rod-like conformations, semi-flexible polymers formed either stacked rod or toroid structures, and flexible polymers formed globules in solution; further, this work noted that polymers that adopt globular-like structures can lead to high-performing materials. There are also a number of works that explore polymer conformations in binary blends and in solvents: 28, 75, 76 Here, we bring the recent work of Reid and co-workers 77 to the reader's attention, who reported on atomistic MD simulations of PTB7 oligomers in explicit solvents, including chlorobenzene, chloronaphthalene, and diiodooctane; these simulations provide in-depth analyses of solvent-polymer interactions and the influence of the alkyl chain structure on polymer solubility, and highlight the importance of accounting for explicit solvation in MD simulations to describe polymer behavior.…”

Section: Table Of Contents Figure Introductionmentioning

confidence: 99%