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Simulation Study on Geometric and Electronic Structure of Photovoltaic Molecules

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Abstract

We investigate the geometric and electronic structure of porphyrin-fullerene based supramolecular system in which have an extremely long-lived charge-separated state have been achieved, using first principle calculations. The results suggest that the LUMO state of this supramolecule is localized on the fullerene and HOMO state is localized on the porphyrin moiety.

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Authors and Affiliations

  1. Institute for Materials Research, Tohoku University, Sendai, 980-8577, Japan

    H. Mizuseki, N. Igarashi, C. Majumder, R. V. Belosludov, A. A. Farajian, J. T. Wang, H. Chen & Y. Kawazoe

  2. Institute of Physics, Chinese Academy of Science, Beijing, 100080, P. R. China

    J. T. Wang

  3. Physics Department, Fudan University, Shanghai, 200433, P. R. China

    H. Chen

Authors
  1. H. Mizuseki
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  2. N. Igarashi
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  3. C. Majumder
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  4. R. V. Belosludov
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  5. A. A. Farajian
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  6. J. T. Wang
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  7. H. Chen
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  8. Y. Kawazoe
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Mizuseki, H., Igarashi, N., Majumder, C. et al. Simulation Study on Geometric and Electronic Structure of Photovoltaic Molecules. MRS Online Proceedings Library 725, 414 (2002). https://doi.org/10.1557/PROC-725-P4.14

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  • DOI: https://doi.org/10.1557/PROC-725-P4.14

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