Light-harvesting efficiency of a (6,5) carbon nanotube functionalized with a free-base tetraphenylporphyrin: Density functional theory calculations

J. D. Correa, W. Orellana

Resultado de la investigación: Article

4 Citas (Scopus)

Resumen

Using ab initio calculations, we study the optical absorption of a free-base tetraphenylporphyrin (TPP) noncovalently attached onto a (6,5) semiconducting carbon nanotube (CNT). The optical properties of the CNT-TPP assembly were obtained through the imaginary part of the dielectric function in the linear optical response, whereas the light-harvesting efficiency is estimated through adsorbed and delivered irradiance calculations on a CNT-TPP thin film. Our results suggest that the maximum efficiency could reach 40 for a 100 nm thick film, stabilizing in this value for thicker films. We also found a strong dipole-dipole interaction at the CNT-TPP interface not observed on achiral CNTs, suggesting that the high efficiency in the excitation energy transfer measured in this assembly would be originated in a resonance transfer process induced by the CNT chirality.

Idioma originalEnglish
Número de artículo174305
PublicaciónJournal of Applied Physics
Volumen113
N.º17
DOI
EstadoPublished - 7 may 2013

Huella dactilar

carbon nanotubes
density functional theory
thick films
assembly
dipoles
chirality
irradiance
optical absorption
energy transfer
optical properties
thin films
excitation
interactions

ASJC Scopus subject areas

  • Physics and Astronomy(all)

Citar esto

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abstract = "Using ab initio calculations, we study the optical absorption of a free-base tetraphenylporphyrin (TPP) noncovalently attached onto a (6,5) semiconducting carbon nanotube (CNT). The optical properties of the CNT-TPP assembly were obtained through the imaginary part of the dielectric function in the linear optical response, whereas the light-harvesting efficiency is estimated through adsorbed and delivered irradiance calculations on a CNT-TPP thin film. Our results suggest that the maximum efficiency could reach 40 for a 100 nm thick film, stabilizing in this value for thicker films. We also found a strong dipole-dipole interaction at the CNT-TPP interface not observed on achiral CNTs, suggesting that the high efficiency in the excitation energy transfer measured in this assembly would be originated in a resonance transfer process induced by the CNT chirality.",
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