Triplet state absorption in carbon nanotubes: A TD-DFT study

Sergei Tretiak

Research output: Contribution to journalArticlepeer-review

81 Citations (Scopus)


We predict properties of triplet excited states in single-walled carbon nanotubes (CNTs) using a time-dependent density-functional theory (TD-DFT). We show that the lowest triplet state energy in CNTs to be about 0.2-0.3 eV lower than the lowest singlet state energies. Like in π-conjugated polymers, the lowest CNT triplets are spatially localized. These states show strong optical absorption at about 0.5-0.6 eV to the higher lying delocalized triplet states. These results demonstrate striking similarity of the electronic features between CNTs and π-conjugated polymers and provide explicit guidelines for spectroscopic detection of CNT triplet states.

Original languageEnglish
Pages (from-to)2201-2206
Number of pages6
JournalNano Letters
Issue number8
Publication statusPublished - Aug 2007
Externally publishedYes


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