Intrachain exciton dynamics in conjugated polymer chains in solution

The Journal of Chemical Physics
Oliver Robert Tozer, William Barford

Abstract

We investigate exciton dynamics on a polymer chain in solution induced by the Brownian rotational motion of the monomers. Poly(para-phenylene) is chosen as the model system and excitons are modeled via the Frenkel exciton Hamiltonian. The Brownian fluctuations of the torsional modes were modeled via the Langevin equation. The rotation of monomers in polymer chains in solution has a number of important consequences for the excited state properties. First, the dihedral angles assume a thermal equilibrium which causes off-diagonal disorder in the Frenkel Hamiltonian. This disorder Anderson localizes the Frenkel exciton center-of-mass wavefunctions into super-localized local exciton ground states (LEGSs) and higher-energy more delocalized quasi-extended exciton states (QEESs). LEGSs correspond to chromophores on polymer chains. The second consequence of rotations-that are low-frequency-is that their coupling to the exciton wavefunction causes local planarization and the formation of an exciton-polaron. This torsional relaxation causes additional self-localization. Finally, and crucially, the torsional dynamics cause the Frenkel Hamiltonian to be time-dependent, leading to exciton dynamics. We identify two distinct types of dynamics...Continue Reading

References

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Jul 9, 2011·The Journal of Physical Chemistry. a·William BarfordThomas Wharram
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Oct 4, 2012·The Journal of Physical Chemistry. a·William BarfordAlec Ward
Oct 5, 2012·The Journal of Physical Chemistry. a·Oliver Robert Tozer, William Barford
Jun 21, 2013·The Journal of Chemical Physics·Nicolae M Albu, David J Yaron
Feb 1, 2014·Physical Chemistry Chemical Physics : PCCP·Rocco P Fornari, Alessandro Troisi
Nov 5, 2014·The Journal of Chemical Physics·William Barford, Max Marcus
Nov 5, 2014·The Journal of Chemical Physics·Max MarcusWilliam Barford
Nov 5, 2014·The Journal of Chemical Physics·William Barford, Oliver Robert Tozer

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Citations

Apr 23, 2016·Journal of the American Chemical Society·Chia-Hua TsaiKevin J T Noonan
Nov 3, 2016·The Journal of Chemical Physics·Rajesh Dutta, Biman Bagchi
Dec 25, 2015·Physical Chemistry Chemical Physics : PCCP·Jessica Ellen PooleWilliam Barford
Mar 24, 2016·Physical Chemistry Chemical Physics : PCCP·Sebastian Fernandez-AlbertiDmitrii V Shalashilin
Sep 7, 2017·Physical Chemistry Chemical Physics : PCCP·Ruixuan MengLuxia Wang
Aug 24, 2020·The Journal of Chemical Physics·Ardavan FarahvashAdam P Willard
Dec 12, 2018·The Journal of Chemical Physics·William Barford, Jonathan R Mannouch
Jun 3, 2021·The Journal of Physical Chemistry Letters·Isabel Gonzalvez Perez, William Barford
Oct 31, 2017·The Journal of Physical Chemistry Letters·Rajesh Dutta, Biman Bagchi
Jul 16, 2019·Journal of Chemical Theory and Computation·Elizabeth M Y Lee, Adam P Willard

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