scholarly journals Charge transport physics of a unique class of rigid-rod conjugated polymers with fused-ring conjugated units linked by double carbon-carbon bonds

2021 ◽  
Vol 7 (18) ◽  
pp. eabe5280
Author(s):  
Mingfei Xiao ◽  
Remington L. Carey ◽  
Hu Chen ◽  
Xuechen Jiao ◽  
Vincent Lemaur ◽  
...  
Keyword(s):  
Conjugated Polymers ◽  
Charge Transport ◽  
Molecular Design ◽  
High Electron ◽  
Design Strategies ◽  
Rigid Rods ◽  
Spin Resonance ◽  
Carbon Carbon Bonds ◽  
Rigid Rod ◽  
Chain Conformations

We investigate the charge transport physics of a previously unidentified class of electron-deficient conjugated polymers that do not contain any single bonds linking monomer units along the backbone but only double-bond linkages. Such polymers would be expected to behave as rigid rods, but little is known about their actual chain conformations and electronic structure. Here, we present a detailed study of the structural and charge transport properties of a family of four such polymers. By adopting a copolymer design, we achieve high electron mobilities up to 0.5 cm2 V−1 s−1. Field-induced electron spin resonance measurements of charge dynamics provide evidence for relatively slow hopping over, however, long distances. Our work provides important insights into the factors that limit charge transport in this unique class of polymers and allows us to identify molecular design strategies for achieving even higher levels of performance.

Correlating Charge Transport Properties of Conjugated Polymers in Solution Aggregates and Thin‐Film Aggregates

2021 ◽  
Author(s):  
Jian Pei ◽  
Zi-Yuan Wang ◽  
Lucia Di Virgilio ◽  
Ze-Fan Yao ◽  
Zi-Di Yu ◽  
...  
Keyword(s):  
Thin Film ◽  
Conjugated Polymers ◽  
Charge Transport ◽  
Transport Properties

scholarly journals Single Chain Mean-Field Theory Study on Responsive Behavior of Semiflexible Polymer Brush

Materials ◽  
2021 ◽  
Vol 14 (4) ◽  
pp. 778
Author(s):  
Yingli Niu ◽  
Xiangyu Bu ◽  
Xinghua Zhang
Keyword(s):  
Field Theory ◽  
Message Passing Interface ◽  
Mean Field Theory ◽  
Mean Field ◽  
Algorithmic Complexity ◽  
Ensemble Average ◽  
Single Chain ◽  
Metropolis Monte Carlo ◽  
Rigid Rod ◽  
Chain Conformations

The application of single chain mean-field theory (SCMFT) on semiflexible chain brushes is reviewed. The worm-like chain (WLC) model is the best mode of semiflexible chain that can continuously recover to the rigid rod model and Gaussian chain (GC) model in rigid and flexible limits, respectively. Compared with the commonly used GC model, SCMFT is more applicable to the WLC model because the algorithmic complexity of the WLC model is much higher than that of the GC model in self-consistent field theory (SCFT). On the contrary, the algorithmic complexity of both models in SCMFT are comparable. In SCMFT, the ensemble average of quantities is obtained by sampling the conformations of a single chain or multi-chains in the external auxiliary field instead of solving the modified diffuse equation (MDE) in SCFT. The precision of this calculation is controlled by the number of bonds Nm used to discretize the chain contour length L and the number of conformations M used in the ensemble average. The latter factor can be well controlled by metropolis Monte Carlo simulation. This approach can be easily generalized to solve problems with complex boundary conditions or in high-dimensional systems, which were once nightmares when solving MDEs in SCFT. Moreover, the calculations in SCMFT mainly relate to the assemble averages of chain conformations, for which a portion of conformations can be performed parallel on different computing cores using a message-passing interface (MPI).

Rational design and crystal structure prediction of ring-fused double-PDI compounds as n-channel organic semiconductors: a DFT study

2021 ◽  
Author(s):  
Suryakanti Debata ◽  
Smruti R. Sahoo ◽  
Rudranarayan Khatua ◽  
Sridhar Sahu
Keyword(s):  
Crystal Structure ◽  
Charge Transport ◽  
Organic Semiconductors ◽  
Structure Prediction ◽  
Rational Design ◽  
Molecular Design ◽  
Design Strategy ◽  
Dft Study ◽  
Crystal Structure Prediction ◽  
Model Compounds

In this study, we present an effective molecular design strategy to develop the n-type charge transport characteristics in organic semiconductors, using ring-fused double perylene diimides (DPDIs) as the model compounds.

scholarly journals Tyrian purple: an ancient natural dye for cross-conjugated n-type charge transport

2021 ◽  
Vol 9 (12) ◽  
pp. 4200-4205
Author(s):  
Kealan J. Fallon ◽  
Nilushi Wijeyasinghe ◽  
Anastasia Leventis ◽  
Jose M. Marin-Beloqui ◽  
Daniel T. W. Toolan ◽  
...  
Keyword(s):  
Conjugated Polymers ◽  
Charge Transport ◽  
Natural Dye ◽  
Tyrian Purple

N-type charge transport from cross-conjugated polymers derived from an ancient dye.

A Novel Class of Rigid-rod Perylene Diimides and Isoindigo Semiconducting Polymers

2021 ◽  
Author(s):  
Yaping Yu ◽  
Danlei Zhu ◽  
Xiuyuan Zhu ◽  
Mahesh kumar Ravva ◽  
Jiayao Duan ◽  
...  
Keyword(s):  
Double Bond ◽  
Conjugated Polymers ◽  
Optoelectronic Properties ◽  
Semiconducting Polymers ◽  
Perylene Diimides ◽  
Rigid Rod ◽  
Single Bonds

Rigid-rod conjugated polymers contain only double-bond linkers instead of single-bonds between the monomer linkages along the backbone. These polymers exhibit exceptional optoelectronic properties and promising devices performances owing to the...

Synthesis of an isomerically pure thienoquinoid for unipolar n-type conjugated polymers: effect of backbone curvature on charge transport performance

2019 ◽  
Vol 7 (33) ◽  
pp. 10352-10359 ◽  
Author(s):  
Kai Guo ◽  
Botao Wu ◽  
Yu Jiang ◽  
Zhongli Wang ◽  
Ziqi Liang ◽  
...  
Keyword(s):  
Conjugated Polymers ◽  
Charge Transport ◽  
Electron Mobility

A polymer based on thienoquinoid showed unipolar n-type characteristics with an electron mobility of up to 0.45 cm2 V−1 s−1.

Strain-Insensitive Naphthalene-Diimide-Based Conjugated Polymers Through Sequential Regularity Control

2022 ◽  
Author(s):  
Yan-Cheng Lin ◽  
Kosuke Terayama ◽  
Keita Yoshida ◽  
Ping-Jui Yu ◽  
Pin-Hsiang Chueh ◽  
...  
Keyword(s):  
Conjugated Polymers ◽  
Charge Transport ◽  
Structure Design ◽  
Naphthalene Diimide ◽  
Mechanical Durability ◽  
Donor Acceptor

Diversified structure design is applied to donor−acceptor (D−A)-type conjugated polymers (CPs) to improve their mobility−stretchability properties. Most methods that are capable of improving mechanical durability without sacrificing charge transport performance...

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