DOI: 10.1063/1.3600404. A multiconfigurational time-dependent Hartree-Fock method for excited electronic states. II. Coulomb interaction effects in single conjugated polymer chains

A multiconfigurational time-dependent Hartree-Fock method for excited electronic states. II. Coulomb interaction effects in single conjugated polymer chains

10.1063/1.3600404

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

Conjugated polymers have attracted considerable attention in the last few decades due to their potential for optoelectronic applications. A key step that needs optimisation is charge carrier separation following photoexcitation. To understand better the dynamics of the exciton prior to charge separation, we have performed simulations of the formation and dynamics of localised excitations in single conjugated polymer strands. We use a nonadiabatic molecular dynamics method which allows for the coupled evolution of the nuclear degrees of freedom and of multiconfigurational electronic wavefunctions. We show the relaxation of electron-hole pairs to form excitons and oppositely charged polaron pairs and discuss the modifications to the relaxation process predicted by the inclusion of the Coulomb interaction between the carriers. The issue of charge photogeneration in conjugated polymers in dilute solution is also addressed.

Authors 4

R. P. Miranda (first)
A. J. Fisher (additional)
L. Stella (additional)
A. P. Horsfield (additional)

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{'key': '2023080509324082400_c63', 'article-title': 'A multiconfigurational time-dependent Hartree-Fock method for excited electronic states. III. Charge transfer between conjugated polymer chains'} / A multiconfigurational time-dependent Hartree-Fock method for excited electronic states. III. Charge transfer between conjugated polymer chains

Dates

Type	When
Created	14 years, 2 months ago (June 24, 2011, 11:02 a.m.)
Deposited	2 years ago (Aug. 5, 2023, 5:32 a.m.)
Indexed	3 weeks, 6 days ago (July 30, 2025, 6:57 a.m.)
Issued	14 years, 2 months ago (June 22, 2011)
Published	14 years, 2 months ago (June 22, 2011)
Published Online	14 years, 2 months ago (June 22, 2011)
Published Print	14 years, 1 month ago (June 28, 2011)

Funders 0

None

BibTeX

@article{Miranda_2011, title={A multiconfigurational time-dependent Hartree-Fock method for excited electronic states. II. Coulomb interaction effects in single conjugated polymer chains}, volume={134}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.3600404}, DOI={10.1063/1.3600404}, number={24}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Miranda, R. P. and Fisher, A. J. and Stella, L. and Horsfield, A. P.}, year={2011}, month=jun }

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