Skip to main content
SpringerLink
Log in

Electron–phonon coupling effects on intrachain polaron recombination in conjugated polymers

  • Original Paper
  • Published:
Journal of Molecular Modeling Aims and scope Submit manuscript

Abstract

Based on a one-dimensional Su–Schrieffer–Heeger (SSH) model with electron correlation considered within the extended Hubbard model (EHM), we investigate the role played by electron–phonon coupling constant on intrachain polaron recombination in conjugated polymers. Our results suggest that a competition between external electric field and electron–phonon coupling on defining the behavior of the charge distribution of the system takes place. Whereas increasing electric field plays the role of destabilizing the charge carriers, an increase of the electron–phonon coupling has the opposite effect. Therefore, a suitable balance of these properties can give rise to the correct description of charge carrier dynamics in conducting polymers.

This is a preview of subscription content, log in via an institution to check access.

Access this article

Log in via an institution

We’re sorry, something doesn't seem to be working properly.

Please try refreshing the page. If that doesn't work, please contact support so we can address the problem.

Fig. 1
Fig. 2
Fig. 3
Fig. 4

Similar content being viewed by others

References

  1. Kim Y H, Han T H, Cho H, Min S Y, Lee C L, Lee TW (2014) Polyethylene imine as an ideal interlayer for highly efficient inverted polymer light-emitting diodes. Adv Funct Mater 24:3008–3814

    Google Scholar 

  2. Lenea P A, Wei X, Vardeny Z V (1996) Studies of charged excitations in pi-conjugated oligomers and polymers by optical modulation. Phys Rev Lett 77:1544–1547

    Article  Google Scholar 

  3. Bobbert T D, Nguyen FWA, Oost V, Koopmans B, Wohlgenannt M (2007) Bipolaron Mechanism for organic magnetoresistance. Phys Rev Lett 99:216801–4

    Article  CAS  Google Scholar 

  4. Geraldo M S (2000) Electric-field effects on the competition between polarons and bipolarons in conjugated polymers. Phys Rev B. 61:10777–10781

    Article  Google Scholar 

  5. Soci C, Moses D, Xu Q, Heeger A (2005) Charge-carrier relaxation dynamics in highly ordered poly (p-phenylene vinylene): effects of carrier bimolecular recombination and trapping. Phys Rev B. 72:245204

    Article  Google Scholar 

  6. Coropceanu V, Cornil J, Filho DAS, Olivier Y, Brédas JL (2007) Charge transport in organic semiconductors. Chem Rev 107 :926

    Article  CAS  Google Scholar 

  7. An Z, Di B, Wu CQ (2008) Inelastic scattering of oppositely charged polarons in conjugated polymers. Eur Phys J B. 63:71

    Article  CAS  Google Scholar 

  8. Heeger A J (2001) Nobel lecture: semiconducting and metallic polymers: the fourth generation of polymeric materials. Rev Mod Phys 73:681

    Article  CAS  Google Scholar 

  9. Brazovskii SA, Kirova NN (1981) Excitons, polarons, and bipolarons in conducting polymers. JETP Lett 33:4

    Google Scholar 

  10. Oliveira PHO, Cunha WF, Gargano R, Silva GM (2008) Dynamics of photoexcitations with interchain coupling in conjugated polymers. Int J Quant Chem 108:2507

    Article  Google Scholar 

  11. Sun Z, Stafström S (2011) Modulation of the thermodynamic, kinetic, and magnetic properties of the hydrogen monomer on graphene by charge doping. J Chem Phys 135:244901–5

    Article  Google Scholar 

  12. Stafström S (2010) Electron localization and the transition from adiabatic to nonadiabatic charge transport in organic conductors. Chem Soc Rev 39:2484

    Article  Google Scholar 

  13. Johansson, Stafström S (2001) Polaron dynamics in a system of coupled conjugated polymer chains. Phys Rev Lett 86:3602

    Article  CAS  Google Scholar 

  14. Ribeiro LA, Cunha WF, Oliveira P H, Gargano R, Silva G M (2013) Impurity effects on polaron–exciton formation in conjugated polymers. J Chem Phys 139:174903

    Article  Google Scholar 

Download references

Acknowledgments

The authors gratefully acknowledge the financial support from Brazilian Research Councils CNPq, CAPES, FAP-DF, and FINATEC and CENAPAD-SP for provide the computational facilities. L.A.R.J gratefully acknowledges the financial support from the Brazilian Research Council FAP-DF grant 0193.000942/2015. F.F.M gratefully acknowledges the financial support from the Brazilian Research Council FAP-DF EDITAL 03/2016.

Author information

Authors and Affiliations

  1. Institute of Physics, University of Brasília, PO Box 04455, 70.919-970, Brasília, Brazil

    Fábio Ferreira Monteiro, Antonio Luciano de Almeida Fonseca, Geraldo Magela e Silva & Wiliam Ferreira da Cunha

  2. International Center for Condensed Matter Physics, University of Brasília, PO Box 04455, 70.919-970, Brasília, Brazil

    Luiz Antonio Ribeiro Junior

Authors
  1. Fábio Ferreira Monteiro
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. Luiz Antonio Ribeiro Junior
    View author publications

    You can also search for this author in PubMed Google Scholar

  3. Antonio Luciano de Almeida Fonseca
    View author publications

    You can also search for this author in PubMed Google Scholar

  4. Geraldo Magela e Silva
    View author publications

    You can also search for this author in PubMed Google Scholar

  5. Wiliam Ferreira da Cunha
    View author publications

    You can also search for this author in PubMed Google Scholar

Corresponding author

Correspondence to Fábio Ferreira Monteiro.

Additional information

This paper belongs to Topical Collection VI Symposium on Electronic Structure and Molecular Dynamics – VI SeedMol

Rights and permissions

Reprints and permissions

About this article

Check for updates. Verify currency and authenticity via CrossMark

Cite this article

Monteiro, F.F., Ribeiro Junior, L.A., de Almeida Fonseca, A.L. et al. Electron–phonon coupling effects on intrachain polaron recombination in conjugated polymers. J Mol Model 23, 42 (2017). https://doi.org/10.1007/s00894-016-3188-5

Download citation

  • Received:

  • Accepted:

  • Published:

  • DOI: https://doi.org/10.1007/s00894-016-3188-5

Keywords

Search

Navigation