| CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES |
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Electron Correlation Effects in Polaron-Pair Recombination in Conjugated Polymers |
| ZHAO Hong-Xia1, ZHAO Hui1**, CHEN Yu-Guang1, YAN Yong-Hong2 |
1Key Laboratory for Advanced Microstructure Materials of the Ministry of Education, and Department of Physics, Tongji University, Shanghai 200092
2Department of Physics, Shaoxing University, Shaoxing 312000
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| Cite this article: |
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ZHAO Hong-Xia, ZHAO Hui, CHEN Yu-Guang et al 2015 Chin. Phys. Lett. 32 047201 |
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Abstract Within a Su–Schriffer–Heeger model modified to include electron-electron interaction and an external electric field, we investigate the dynamics of oppositely charged polarons in a polymer chain in the presence of both electron-phonon and electron-electron interactions under the influence of an external electric field. We adopt a multi-configurational time-dependent Hartree–Fock method for the time-dependent Schr?dinger equation and the Newtonian equation of motion for a lattice. Our results show that the on-site Coulomb interaction is of fundamental importance and favors the recombination between the pairs of polarons, and the yield of excitons depends crucially on the strength of the on-site Coulomb interaction U. Furthermore, the influence of the nearest neighbor interaction V is also discussed.
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Received: 30 October 2014
Published: 30 April 2015
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| PACS: |
72.80.Le
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(Polymers; organic compounds (including organic semiconductors))
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71.38.Ht
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(Self-trapped or small polarons)
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72.25.Rb
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(Spin relaxation and scattering)
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