Triplet absorption in carbon nanotubes: a TD-DFT study

Abstract

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 states. Like in $\pi$-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 $\pi$-conjugated polymers and provide explicit guidelines for spectroscopic detection of CNT triplet states.

References in corpus (4)

• Electron-electron interaction effects on optical excitations in semiconducting single-walled carbon nanotubes
• Diameter and Chirality Dependence of Exciton Properties in Carbon Nanotubes
• Universal properties of quasi-one-dimensional excitons in semiconducting single-walled carbon nanotubes and $\pi$-conjugated polymers
• Selection Rules for One- and Two-Photon Absorption by Excitons in Carbon Nanotubes

Cited by in corpus (7)

• Linear optical response of current-carrying molecular junction: A NEGF-TDDFT approach
• Performance of a non-empirical meta-GGA density functional for excitation energies
• Electron-electron interaction effects on the photophysics of metallic single-walled carbon nanotubes
• Singlet Fission in Chiral Carbon Nanotubes: Density Functional Theory Based Computation
• Exciton Lifetime Paradoxically Enhanced by Dissipation and Decoherence - Toward Efficient Energy Conversion of Solar Cell
• Triplet excitations in carbon nanostructures
• Universality in the Photophysics of pi-Conjugated Polymers and Single-Walled Carbon Nanotubes