Optical response of carbon nanotubes functionalized with (free-base, Zn) porphyrins, and phthalocyanines: A DFT study

J. D. Correa, W. Orellana

Resultado de la investigación: Article

18 Citas (Scopus)

Resumen

We use density-functional theory calculations to study the stability, electronic, and optical properties of free-base and Zn porphyrins and phthalocyanines (H 2P, H 2Pc, ZnP, and ZnPc) noncovalently attached onto a semiconducting carbon nanotube (CNT). The macrocycle physisorption is described by van der Waals density functional while optical response is obtained through the imaginary part of the dielectric function. Our results show a rather strong macrocycle binding energy, ranging from 1.0 to 1.5 eV, whereas the CNT geometry and electronic properties are weakly affected by the adsorbates. The optical spectrum shows that CNT-porphyrins and CNT-phthalocyanines assemblies would absorb at different energies of the visible solar radiation spectrum, which would increase the conversion energy efficiency in a photovoltaic device including both macrocycles.

Idioma originalEnglish
Número de artículo125417
PublicaciónPhysical Review B - Condensed Matter and Materials Physics
Volumen86
N.º12
DOI
EstadoPublished - 10 sep 2012

Huella dactilar

Carbon Nanotubes
Porphyrins
Discrete Fourier transforms
porphyrins
Carbon nanotubes
carbon nanotubes
Electronic properties
Physisorption
radiation spectra
solar spectra
energy conversion efficiency
Adsorbates
solar radiation
Solar radiation
Binding energy
electronics
assemblies
Density functional theory
Energy efficiency
optical spectrum

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Electronic, Optical and Magnetic Materials

Citar esto

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AB - We use density-functional theory calculations to study the stability, electronic, and optical properties of free-base and Zn porphyrins and phthalocyanines (H 2P, H 2Pc, ZnP, and ZnPc) noncovalently attached onto a semiconducting carbon nanotube (CNT). The macrocycle physisorption is described by van der Waals density functional while optical response is obtained through the imaginary part of the dielectric function. Our results show a rather strong macrocycle binding energy, ranging from 1.0 to 1.5 eV, whereas the CNT geometry and electronic properties are weakly affected by the adsorbates. The optical spectrum shows that CNT-porphyrins and CNT-phthalocyanines assemblies would absorb at different energies of the visible solar radiation spectrum, which would increase the conversion energy efficiency in a photovoltaic device including both macrocycles.

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