Tuning spectral properties of fullerenes by substitutional doping

Rui Hua Xie, Garnett W. Bryant, Guangyu Sun, Tapas Kar, Zhongfang Chen, Vedene H. Smith, Yasuyuki Araki, Nikos Tagmatarchis, Hisanori Shinohara, Osamu Ito

Research output: Contribution to journalArticlepeer-review

48 Citations (Scopus)


We propose a substitutional doping approach to achieve tunable optical properties from fullerenes. Taking C60 as an example and using time-dependent density functional theory, we compute the absorption spectra of heterofullerenes C60-n-mNnBm, and demonstrate that their optical gaps and first triplet energies can be tuned from the near-infrared up to the ultraviolet by tailoring the dopant numbers n and m. This is supported by experiment and suggests heterofullerenes as single-molecule fluorescent probes and as building blocks for the bottom-up assembly of tunable luminescent devices. For the example of C59HN, we discuss the effect of organic functionalization, which is needed for device fabrication, on optical properties.

Original languageEnglish
Article number201403
Pages (from-to)201403-1-201403-4
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number20
Publication statusPublished - 2004 May

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics


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