Tuning of Fullerene Materials for Organic Solar Cells: A Theoretical Study on the Properties of Defect Fullerenes C₅₉ and C₆₉

• Ken Tokunaga

• Shigekazu Ohmori

• Hiroshi Kawabata

Abstract

Hole transport and other fundamental properties of defect fullerenes C 59 and C 69 were investigated using density functional theory calculations. C 59 and C 69 isomers without a four-membered ring and three neighboring five-membered rings are generally stable. Formation of a carbon vacancy in C 60 and C 70 slightly increases the highest occupied molecular orbital energy and greatly decreases the lowest unoccupied molecular orbital energy, so that the energy gap decreases by 1 eV. The reorganization energies of all defect fullerenes are larger than those of the original C 60 and C 70 because of the localization of injected carriers around the vacancy. The reorganization energy of defect fullerenes is closely related to relaxation of the C–C bond of unsaturated C atoms.

Journal

• Japanese Journal of Applied Physics

  Japanese Journal of Applied Physics 51 (10S), 10NE35-, 2012-10-01

  IOP Publishing

Keywords

• General Physics and Astronomy
• General Engineering

Details

• CRID: 1360847871787428224
• NII Article ID: 210000073160
• DOI: 10.1143/jjap.51.10ne35
• ISSN: 13474065
• ISSN: 00214922
• ISSN: http://id.crossref.org/issn/13474065
• Web Site: https://iopscience.iop.org/article/10.1143/JJAP.51.10NE35
• Web Site: https://iopscience.iop.org/article/10.1143/JJAP.51.10NE35/pdf
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  • CiNii Articles
  • KAKEN