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Multiscale modeling of current voltage curve for organic single layer device

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Abstract

In this paper the results of validation of originally developed device-modeling tool on realistic organic-based devices are presented. Hole-only devices with α-NPD as a hole conductive layer are modeled. All material properties of α-NPD are obtained from first-principles calculations at atomistic level, and charge carrier mobilities are calculated using the Monte-Carlo method. A comparison of the simulation results with experimental data obtained for real devices shows a good correspondence. We also performed the sensitivity analysis of calculated results to model parameters. It is shown that the uncertainty in the dispersion of site energies σ makes the largest contribution to the uncertainty of predicted current-voltage characteristic of an organic electronic device.

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Authors and Affiliations

  1. Photochemistry Сenter, Russian Academy of Sciences, ul. Novatorov 7A, str. 1, Moscow, 119421, Russia

    M. V. Alfimov, A. A. Bagaturyants & A. V. Odinokov

  2. Kintech Lab Ltd., 3-ya Khoroshevskaya ul. 12, Moscow, 123298, Russia

    M. V. Bogdanova, A. V. Gavrikov, A. A. Knizhnik, D. N. Krasikov, B. V. Potapkin & I. A. Valuev

  3. National Research Center “Kurchatov Institute”, pl. Kurchatova 1, Moscow, 123182, Russia

    A. A. Knizhnik, B. V. Potapkin & V. E. Velikhov

  4. Joint Institute for High Temperatures, Russian Academy of Sciences, ul. Izhorskaya 13, Moscow, 125412, Russia

    I. A. Valuev

Authors
  1. M. V. Alfimov
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  2. A. A. Bagaturyants
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  3. M. V. Bogdanova
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  4. A. V. Gavrikov
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  5. A. A. Knizhnik
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  6. D. N. Krasikov
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  7. A. V. Odinokov
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  8. B. V. Potapkin
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  9. I. A. Valuev
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  10. V. E. Velikhov
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Corresponding author

Correspondence to M. V. Bogdanova.

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Alfimov, M.V., Bagaturyants, A.A., Bogdanova, M.V. et al. Multiscale modeling of current voltage curve for organic single layer device. Nanotechnol Russia 11, 192–199 (2016). https://doi.org/10.1134/S1995078016020026

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  • DOI: https://doi.org/10.1134/S1995078016020026

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