DOI: 10.1002/polb.23291. Effect of <i>trans</i>‐ and <i>cis</i>‐isomeric defects on the localization of the charged excitations in π‐conjugated organic polymers

Effect of trans‐ and cis‐isomeric defects on the localization of the charged excitations in π‐conjugated organic polymers

10.1002/polb.23291

Crossref journal-article

Wiley

Journal of Polymer Science Part B: Polymer Physics (311)

Abstract

ABSTRACTWe use the long‐range‐corrected hybrid density functional theory models to study the effect of various conformational distortions of weak‐trans and strong‐cis nature on the spatial localization of charged states in poly(p‐phenylene vinylene) (PPV) and its derivative poly[2‐methoxy‐5‐(2′‐ethylhexyloxy)‐p‐phenylene vinylene] (MEH‐PPV). The extent of self‐trapping of positive (P+) and negative (P−) polarons is observed to be highly sensitive to molecular conformation that, in turn, controls the distribution of atomic charges within the polymers. It is shown that, to reach good agreement with recent experimental data on lattice distortion for P+ and P− excitations, the polarization of the medium plays a critical role. The introduction of weak‐trans defects along the MEH‐PPV chain breaks the observed symmetry for P+ and P− excitations. The P− states exhibit more spatial localization owing to lattice relaxation than their vacuum counterparts in contrast to P+. These observations suggest higher mobilities of holes than that of electrons in MEH‐PPV, in agreement with the experimental observations. The predicted binding, reorganization, and solvation energies for PPV and MEH‐PPV are analyzed for this difference in the response behavior of holes and electrons for trans and cis distortions. This study allows for a better understanding of charge‐transport and photophysical properties in π‐conjugated organic materials by analyzing their underlying structure–property correlations. © 2013 Wiley Periodicals, Inc. J. Polym. Sci., Part B: Polym. Phys. 2013, 51, 935–942

Bibliography

Nayyar, I. H., Batista, E. R., Tretiak, S., Saxena, A., Smith, D. L., & Martin, R. L. (2013). Effect of transâ and cisâisomeric defects on the localization of the charged excitations in Ïâconjugated organic polymers. Journal of Polymer Science Part B: Polymer Physics, 51(12), 935â942. Portico.

Authors 6

Iffat H. Nayyar (first)
Enrique R. Batista (additional)
Sergei Tretiak (additional)
Avadh Saxena (additional)
Darryl L. Smith (additional)
Richard L. Martin (additional)

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Dates

Type	When
Created	12 years, 4 months ago (April 9, 2013, 8:37 p.m.)
Deposited	1 year, 10 months ago (Oct. 30, 2023, 9:47 a.m.)
Indexed	1 year, 10 months ago (Oct. 31, 2023, 4:11 a.m.)
Issued	12 years, 4 months ago (April 9, 2013)
Published	12 years, 4 months ago (April 9, 2013)
Published Online	12 years, 4 months ago (April 9, 2013)
Published Print	12 years, 2 months ago (June 15, 2013)

Funders 4

DOE Office of Basic Energy Sciences
Awards1
1. 08SCPE973
US Department of Energy and Los Alamos National Laboratory (LANL) Directed Research and Development Funds. Los Alamos National Laboratory
Los Alamos National Security, LLC
National Nuclear Security Administration of the U.S. Department of Energy
Awards1
1. DE-AC52-06NA25396

BibTeX

@article{Nayyar_2013, title={Effect of trans‐ and cis‐isomeric defects on the localization of the charged excitations in π‐conjugated organic polymers}, volume={51}, ISSN={1099-0488}, url={http://dx.doi.org/10.1002/polb.23291}, DOI={10.1002/polb.23291}, number={12}, journal={Journal of Polymer Science Part B: Polymer Physics}, publisher={Wiley}, author={Nayyar, Iffat H. and Batista, Enrique R. and Tretiak, Sergei and Saxena, Avadh and Smith, Darryl L. and Martin, Richard L.}, year={2013}, month=apr, pages={935–942} }

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