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Characterizing the Morphology and Efficiency of Organic Solar Cells by Multiscale Simulations

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Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile

Part of the book series: Springer Series in Materials Science ((SSMATERIALS,volume 284))

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Abstract

High-efficient photovoltaic devices based on organic-conjugated polymers have attracted tremendous attentions in the past few decades thanks to their low-cost and flexibility. Theoretical and experimental understandings of the structure–property relationship are needed to further enhance the power conversion efficiency of devices. Herein, a multiscale simulation method, combining dissipative particles dynamics and graph theory, is adopted to simulate the morphology evolution of bulk heterojunction active layer and correlate an efficiency indicator to characterize the performance of polymer solar cells by graph theory. The effects of molecular weight, side chain length, annealing temperature, solvents, and additives are investigated in the poly(3-hexylthiophene-2,5-diyl) (P3HT) and [6,6]-phenyl C61 butyric acid methyl (PCBM) system. Our simulation results indicate that the mixture of P3HT with a molecular weight of 24 K g/mol shows the optimal morphology and efficiency indicator when annealing temperature is at 153 °C. It is found that our multiscale simulation results agree well with the experimental observation, providing a quantitative and qualitative description of the relationship between morphology and performance.

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Acknowledgements

The work is supported by the National Basic Research Program of China (Grant No. 2017YFA0204800), the National Natural Science Foundation of China (Grant No. 21673149), a Project Funded by the Priority Academic Program Development of Jiangsu Higher Education Institutions (PAPD). This is also a project supported by the Fund for Innovative Research Teams of Jiangsu Higher Education Institutions, Jiangsu Key Laboratory for Carbon-Based Functional Materials and Devices, Collaborative Innovation Center of Suzhou Nano Science and Technology, the 111 project.

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Authors and Affiliations

  1. Institute of Functional Nano & Soft Materials (FUNSOM), Soochow University, Suzhou, 215123, China

    Yujin Ji, Xiaojuan Xu, Tingjun Hou & Youyong Li

Authors
  1. Yujin Ji
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  2. Xiaojuan Xu
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  3. Tingjun Hou
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  4. Youyong Li
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Corresponding author

Correspondence to Youyong Li .

Editor information

Editors and Affiliations

  1. School of Engineering and Applied Sciences, Harvard University, Cambridge, MA, USA

    Sadasivan Shankar

  2. Center for Computing Research, Sandia National Labs, Albuquerque, NM, USA

    Richard Muller

  3. Department of Chemistry, University of Washington, Seattle, WA, USA

    Thom Dunning

  4. Department of Chemistry, University of Hong Kong, Hong Kong, Hong Kong

    Guan Hua Chen

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Ji, Y., Xu, X., Hou, T., Li, Y. (2021). Characterizing the Morphology and Efficiency of Organic Solar Cells by Multiscale Simulations. In: Shankar, S., Muller, R., Dunning, T., Chen, G.H. (eds) Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile. Springer Series in Materials Science, vol 284. Springer, Cham. https://doi.org/10.1007/978-3-030-18778-1_29

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