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Universal exciton size in organic polymers is determined by nonlocal orbital exchange in time-dependent density functional theory

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posted on 16.03.2018, 13:25 by Stefanie A. Mewes, Felix PlasserFelix Plasser, Andreas Dreuw
© 2017 American Chemical Society. The exciton size of the lowest singlet excited state in a diverse set of organic π-conjugated polymers is studied and found to be a universal, system-independent quantity of approximately 7 Å in the single-chain picture. With time-dependent density functional theory (TDDFT), its value as well as the overall description of the exciton is almost exclusively governed by the amount of nonlocal orbital exchange. This is traced back to the lack of the Coulomb attraction between the electron and hole quasiparticles in pure TDDFT, which is reintroduced only with the admixture of nonlocal orbital exchange.

Funding

S.A.M. acknowledges funding of the Heidelberg Graduate School of Mathematical and Com- putational Methods for the Sciences (HGS MathComp) and Landesgraduiertenforderung Baden-Wurttemberg. F.P. acknowledges funding of the VSC Research Center funded by the Austrian Federal Ministry of Science, Research, and Economy (bmwfw).

History

School

  • Science

Department

  • Chemistry

Published in

Journal of Physical Chemistry Letters

Volume

8

Issue

6

Pages

1205 - 1210

Citation

MEWES, S.A., PLASSER, F. and DREUW, A., 2017. Universal exciton size in organic polymers is determined by nonlocal orbital exchange in time-dependent density functional theory. Journal of Physical Chemistry Letters, 8(6), pp. 1205-1210.

Publisher

© American Chemical Society (ACS)

Version

AM (Accepted Manuscript)

Publisher statement

This work is made available according to the conditions of the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International (CC BY-NC-ND 4.0) licence. Full details of this licence are available at: https://creativecommons.org/licenses/by-nc-nd/4.0/

Acceptance date

23/02/2017

Publication date

2017

Notes

This document is the Accepted Manuscript version of a Published Work that appeared in final form in Journal of Physical Chemistry Letters, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see https://doi.org/10.1021/acs.jpclett.7b00157

eISSN

1948-7185

Language

en

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