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Simulation of photoexcitation dynamics in conjugated polymer using Ehrenfest method with configuration interaction singles

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Abstract

Ehrenfest method is commonly used for simulating photoexcitation dynamics in conjugated polymers. However, due to the expensive computational cost, the calculation of electronic excited states for long conjugated polymer chains in Ehrenfest simulations is still at the level of Hartree–Fock approximation. Here, we develop an approach to perform Ehrenfest simulations in terms of configuration interaction singles (CIS) that is beyond the Hartree–Fock approximation. With this approach, we simulate the relaxations of various photoinduced excited states in a single polymer chain. The simulations show that the photoinduced excited states relax to a mixed state very fast, in which the lowest excited state is dominated.In the excited-state relaxation processes, the electron and hole are not separated. We have also studied the exciton dissociation by external electric field, and find that the critical electric field to dissociate the exciton is much lower than that calculated by previous Ehrenfest simulations in terms of low-level excited-state calculations.

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Data Availability Statement

This manuscript has associated data in a data repository. [Authors’ comment: The data that support the findings of this study are available on request from the corresponding author.]

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Acknowledgements

Acknowledgements This work was supported by Natural Science Foundation of Zhejiang Province (LY19A040007), and National Natural Science Foundation of China (NSF) (11974212).

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Authors and Affiliations

  1. Department of Physics, Zhejiang Normal University, Jinhua, Zhejiang, 321004, China

    Zhen Sun & Sheng Li

  2. Collaborative Innovation Center of Light Manipulations and Applications, Shandong Normal University, Jinan, 250358, China

    Zhen Sun

  3. School of Physics, State Key Laboratory of Crystal Materials, Shandong University, Jinan, 250100, China

    Shijie Xie

  4. College of Physics, Hebei Normal University, Shijiazhuang, 050024, China

    Zhong An

Authors
  1. Zhen Sun
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  2. Sheng Li
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  3. Shijie Xie
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  4. Zhong An
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Contributions

ZS did all calculations, analyzed the data and wrote the manuscript. SL analyzed the data. SX and ZA checked the results and writing of this paper.

Corresponding author

Correspondence to Zhen Sun.

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Sun, Z., Li, S., Xie, S. et al. Simulation of photoexcitation dynamics in conjugated polymer using Ehrenfest method with configuration interaction singles. Eur. Phys. J. B 94, 117 (2021). https://doi.org/10.1140/epjb/s10051-021-00128-5

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  • DOI: https://doi.org/10.1140/epjb/s10051-021-00128-5

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