Mod(n-m,3) Dependence of Defect-State Emission Bands in Aryl-Functionalized Carbon Nanotubes

Brendan J. Gifford, Avishek Saha, Braden M. Weight, Xiaowei He, Geyou Ao, Ming Zheng, Han Htoon, Svetlana Kilina, Stephen K. Doorn, Sergei Tretiak

Research output: Contribution to journalArticlepeer-review

10 Citations (Scopus)


Molecularly functionalized single-walled carbon nanotubes (SWCNTs) are potentially useful for fiber optical applications due to their room temperature single-photon emission capacity at telecommunication wavelengths. Several distinct defect geometries are generated upon covalent functionalization. While it has been shown that the defect geometry controls electron localization around the defect site, thereby changing the electronic structure and generating new optically bright red-shifted emission bands, the reasons for such localization remain unexplained. Our joint experimental and computational studies of functionalized SWCNTs with various chiralities show that the value of mod(n-m,3) in an (n,m) chiral nanotube plays a key role in the relative ordering of defect-dependent emission energies. This dependence is linked to the complex nodal characteristics of electronic wave function extending along specific bonds in the tube, which justifies the defect-geometry dependent exciton localization. This insight helps to uncover the essential structural motifs allowing tuning the redshifts of emission energies in functionalized SWCNTs.

Original languageEnglish
Pages (from-to)8503-8509
Number of pages7
JournalNano Letters
Issue number12
Publication statusPublished - 11 Dec 2019
Externally publishedYes


  • carbon nanotubes
  • fiber optics
  • nanomaterials
  • organic color centers
  • photonic materials


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