Tuning Spectral Properties of Fullerenes by Substitutional Doping

Published

May 1, 2004

Author(s)

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

Abstract

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.

Citation

Physical Review B (Condensed Matter and Materials Physics)

Volume

69

Issue

no. 20

Pub Type

Journals

Keywords

doping, excitation, fluorescence

Citation

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 October 10, 2025)