A DFT/TDDFT study of porphyrazines and phthalocyanine oxo-titanium derivatives as potential dyes in solar cells

Ximena Zarate, Eduardo Schott, Ramiro Arratia-Pérez

Resultado de la investigación: Article

15 Citas (Scopus)

Resumen

Density functional theory and time dependent density functional theory calculations at the level of LDA/BP86/TZ2P were performed systematically on several Ti(IV) complexes of porphyrazines and one phthalocyanine. We performed an analysis of the frontier molecular orbitals of the ground state electronic structures and also discuss in particular the good concordance of our results with the experimental data, which affords to predict the geometrical and optical properties of new complexes (3, 4, and 7). We also emphasize the characterization of the UV-vis absorption spectra and propose transitions that contribute to the Q and B bands. Some useful calculated properties in complexes 2, 3, and 7, like: high light absorption in the visible region of the spectra, transitions involved in these bands with a determined direction, charge separation, bigger highest occupied molecular orbital-lowest unoccupied molecular orbital (HOMO-LUMO) gaps than complexes 4 and 5, and the energy of their LUMO orbitals (that are higher than the lowest energy level of the conduction band of the TiO2) indicate that system complexes 2, 3, and 7 could act as light-harvesting sensitizers for dye-sensitized solar cells (DSCs). These proposals were made using a model of the previously experimentally known phthalocyanine, which was used as sensitizer in DSCs devices, comparing its electronic properties with the herein proposed sensitizers.

Idioma originalEnglish
Páginas (desde-hasta)4186-4196
Número de páginas11
PublicaciónInternational Journal of Quantum Chemistry
Volumen111
N.º15
DOI
EstadoPublished - dic 2011

Huella dactilar

Molecular orbitals
Titanium
Discrete Fourier transforms
Solar cells
molecular orbitals
Coloring Agents
titanium
solar cells
dyes
Derivatives
Density functional theory
density functional theory
polarization (charge separation)
Electron transitions
electromagnetic absorption
Conduction bands
complex systems
Electronic properties
Light absorption
Electron energy levels

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Atomic and Molecular Physics, and Optics
  • Physical and Theoretical Chemistry

Citar esto

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title = "A DFT/TDDFT study of porphyrazines and phthalocyanine oxo-titanium derivatives as potential dyes in solar cells",
abstract = "Density functional theory and time dependent density functional theory calculations at the level of LDA/BP86/TZ2P were performed systematically on several Ti(IV) complexes of porphyrazines and one phthalocyanine. We performed an analysis of the frontier molecular orbitals of the ground state electronic structures and also discuss in particular the good concordance of our results with the experimental data, which affords to predict the geometrical and optical properties of new complexes (3, 4, and 7). We also emphasize the characterization of the UV-vis absorption spectra and propose transitions that contribute to the Q and B bands. Some useful calculated properties in complexes 2, 3, and 7, like: high light absorption in the visible region of the spectra, transitions involved in these bands with a determined direction, charge separation, bigger highest occupied molecular orbital-lowest unoccupied molecular orbital (HOMO-LUMO) gaps than complexes 4 and 5, and the energy of their LUMO orbitals (that are higher than the lowest energy level of the conduction band of the TiO2) indicate that system complexes 2, 3, and 7 could act as light-harvesting sensitizers for dye-sensitized solar cells (DSCs). These proposals were made using a model of the previously experimentally known phthalocyanine, which was used as sensitizer in DSCs devices, comparing its electronic properties with the herein proposed sensitizers.",
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A DFT/TDDFT study of porphyrazines and phthalocyanine oxo-titanium derivatives as potential dyes in solar cells. / Zarate, Ximena; Schott, Eduardo; Arratia-Pérez, Ramiro.

En: International Journal of Quantum Chemistry, Vol. 111, N.º 15, 12.2011, p. 4186-4196.

Resultado de la investigación: Article

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T1 - A DFT/TDDFT study of porphyrazines and phthalocyanine oxo-titanium derivatives as potential dyes in solar cells

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AU - Schott, Eduardo

AU - Arratia-Pérez, Ramiro

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AB - Density functional theory and time dependent density functional theory calculations at the level of LDA/BP86/TZ2P were performed systematically on several Ti(IV) complexes of porphyrazines and one phthalocyanine. We performed an analysis of the frontier molecular orbitals of the ground state electronic structures and also discuss in particular the good concordance of our results with the experimental data, which affords to predict the geometrical and optical properties of new complexes (3, 4, and 7). We also emphasize the characterization of the UV-vis absorption spectra and propose transitions that contribute to the Q and B bands. Some useful calculated properties in complexes 2, 3, and 7, like: high light absorption in the visible region of the spectra, transitions involved in these bands with a determined direction, charge separation, bigger highest occupied molecular orbital-lowest unoccupied molecular orbital (HOMO-LUMO) gaps than complexes 4 and 5, and the energy of their LUMO orbitals (that are higher than the lowest energy level of the conduction band of the TiO2) indicate that system complexes 2, 3, and 7 could act as light-harvesting sensitizers for dye-sensitized solar cells (DSCs). These proposals were made using a model of the previously experimentally known phthalocyanine, which was used as sensitizer in DSCs devices, comparing its electronic properties with the herein proposed sensitizers.

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