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Computational characterization of organic photovoltaic devices

Theoretical Chemistry Accounts volume 129, pages 291–301 (2011)Cite this article

Abstract

We present recent progresses on applying the theoretical models and computational tools in assessing the performance of organic solar cells, especially the bulk heterojunction solar cells. Both the continuum device model and the dynamic Monte Carlo model are developed to investigate the photocurrent-voltage characteristics based on the exciton and charge carrier dynamics. Insights into key factors influencing the organic photovoltaic performances have been gained from these studies.

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Acknowledgments

Collaborations with Prof. Alison Walker of University of Bath on the dynamic Monte Carlo simulations are greatly acknowledged. Extensive discussions with Prof. Xiaowei Zhan and Prof. Yongfang Li have been very helpful. This work was supported by the National Natural Science Foundation of China (grant nos. 20920102031, and 20903060) and the Ministry of Science and Technology of China through 973 program.

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Authors and Affiliations

  1. Key Laboratory of Organic Solids, Beijing National Laboratory for Molecular Science (BNLMS), Institute of Chemistry, Chinese Academy of Sciences, 100190, Beijing, China

    Yuan Shang, Qikai Li & Lingyi Meng

  2. MOE Key Laboratory of Organic Opto-Electronics and Molecular Engineering, Department of Chemistry, Tsinghua University, 100084, Beijing, China

    Dong Wang & Zhigang Shuai

Authors
  1. Yuan Shang
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  2. Qikai Li
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  3. Lingyi Meng
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  4. Dong Wang
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  5. Zhigang Shuai
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Corresponding author

Correspondence to Zhigang Shuai.

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Dedicated to Professor Pekka Pyykkö on the occasion of his 70th birthday and published as part of the Pyykkö Festschrift issue.

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Shang, Y., Li, Q., Meng, L. et al. Computational characterization of organic photovoltaic devices. Theor Chem Acc 129, 291–301 (2011). https://doi.org/10.1007/s00214-011-0924-x

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Keywords

  • Organic solar cells
  • Photovoltaic devices
  • Bulk heterojunction
  • Continuum device model
  • Dynamic Monte Carlo model