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Tuning Spectral Properties of Fullerenes by Substitutional Doping



Rui-Hua Xie, Garnett W. Bryant, G Sun, T Kar, Z Chen, V H. Smith, Y Araki, N Tagmatarchis, H Shinohara, O Ito


We propose a substitutional doping approach to achieve tunable optical properties from fullerenes. Taking Cd60 as an example and using time-dependent density functional theory, we compute the absorption spectra of heterofullerenes Cd60-dn-dm-NdnBdm, 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 Cd59HN, we discuss the effect of organic functionalization, which is needed for device fabrication, on optical properties.
Physical Review B (Condensed Matter and Materials Physics)
no. 20


doping, excitation, fluorescence


Xie, R. , Bryant, G. , Sun, G. , Kar, T. , Chen, Z. , Smith, V. , Araki, Y. , Tagmatarchis, N. , Shinohara, H. and Ito, O. (2004), Tuning Spectral Properties of Fullerenes by Substitutional Doping, Physical Review B (Condensed Matter and Materials Physics) (Accessed April 15, 2024)
Created May 1, 2004, Updated February 17, 2017