Substituents role in zinc phthalocyanine derivatives used as dye-sensitized solar cells. A theoretical study using Density Functional Theory

Cristian Linares-Flores, Fernando Mendizabal, Ramiro Arratia-Pérez, Natalia Inostroza, Carlos Orellana

Resultado de la investigación: Article

7 Citas (Scopus)

Resumen

A series of zinc phthalocyanine dyes with different electron-donating and electron-withdrawing substituents and using the COOH as the anchor group that interacts with the semiconductor (TiO2) surface, were studied employing DFT and TDDFT methodologies. Their HOMO and LUMO orbital energies and, the redox mediator position would facilitate the injection process toward the conduction band of TiO2. We tested the effect of some electron-donating or electron-withdrawing substituents over zinc phthalocyanine dyes in terms of the Hammett parameters (Σσ). We obtained a linear correlation between the substituents properties versus the free energy change of the electron-injection (ΔGinject) process.

Idioma originalEnglish
Páginas (desde-hasta)172-177
Número de páginas6
PublicaciónChemical Physics Letters
Volumen639
DOI
EstadoPublished - 16 oct 2015

Huella dactilar

Density functional theory
zinc
solar cells
dyes
density functional theory
Derivatives
Electrons
electrons
Coloring Agents
Electron injection
injection
Conduction bands
Anchors
Discrete Fourier transforms
Free energy
Semiconductor materials
conduction bands
free energy
Zn(II)-phthalocyanine
Dye-sensitized solar cells

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Citar esto

Linares-Flores, Cristian ; Mendizabal, Fernando ; Arratia-Pérez, Ramiro ; Inostroza, Natalia ; Orellana, Carlos. / Substituents role in zinc phthalocyanine derivatives used as dye-sensitized solar cells. A theoretical study using Density Functional Theory. En: Chemical Physics Letters. 2015 ; Vol. 639. pp. 172-177.
@article{3488800d821c4ef386b389a88502feae,
title = "Substituents role in zinc phthalocyanine derivatives used as dye-sensitized solar cells. A theoretical study using Density Functional Theory",
abstract = "A series of zinc phthalocyanine dyes with different electron-donating and electron-withdrawing substituents and using the COOH as the anchor group that interacts with the semiconductor (TiO2) surface, were studied employing DFT and TDDFT methodologies. Their HOMO and LUMO orbital energies and, the redox mediator position would facilitate the injection process toward the conduction band of TiO2. We tested the effect of some electron-donating or electron-withdrawing substituents over zinc phthalocyanine dyes in terms of the Hammett parameters (Σσ). We obtained a linear correlation between the substituents properties versus the free energy change of the electron-injection (ΔGinject) process.",
author = "Cristian Linares-Flores and Fernando Mendizabal and Ramiro Arratia-P{\'e}rez and Natalia Inostroza and Carlos Orellana",
year = "2015",
month = "10",
day = "16",
doi = "10.1016/j.cplett.2015.09.025",
language = "English",
volume = "639",
pages = "172--177",
journal = "Chemical Physics Letters",
issn = "0009-2614",
publisher = "Elsevier",

}

Substituents role in zinc phthalocyanine derivatives used as dye-sensitized solar cells. A theoretical study using Density Functional Theory. / Linares-Flores, Cristian; Mendizabal, Fernando; Arratia-Pérez, Ramiro; Inostroza, Natalia; Orellana, Carlos.

En: Chemical Physics Letters, Vol. 639, 16.10.2015, p. 172-177.

Resultado de la investigación: Article

TY - JOUR

T1 - Substituents role in zinc phthalocyanine derivatives used as dye-sensitized solar cells. A theoretical study using Density Functional Theory

AU - Linares-Flores, Cristian

AU - Mendizabal, Fernando

AU - Arratia-Pérez, Ramiro

AU - Inostroza, Natalia

AU - Orellana, Carlos

PY - 2015/10/16

Y1 - 2015/10/16

N2 - A series of zinc phthalocyanine dyes with different electron-donating and electron-withdrawing substituents and using the COOH as the anchor group that interacts with the semiconductor (TiO2) surface, were studied employing DFT and TDDFT methodologies. Their HOMO and LUMO orbital energies and, the redox mediator position would facilitate the injection process toward the conduction band of TiO2. We tested the effect of some electron-donating or electron-withdrawing substituents over zinc phthalocyanine dyes in terms of the Hammett parameters (Σσ). We obtained a linear correlation between the substituents properties versus the free energy change of the electron-injection (ΔGinject) process.

AB - A series of zinc phthalocyanine dyes with different electron-donating and electron-withdrawing substituents and using the COOH as the anchor group that interacts with the semiconductor (TiO2) surface, were studied employing DFT and TDDFT methodologies. Their HOMO and LUMO orbital energies and, the redox mediator position would facilitate the injection process toward the conduction band of TiO2. We tested the effect of some electron-donating or electron-withdrawing substituents over zinc phthalocyanine dyes in terms of the Hammett parameters (Σσ). We obtained a linear correlation between the substituents properties versus the free energy change of the electron-injection (ΔGinject) process.

UR - http://www.scopus.com/inward/record.url?scp=84943412991&partnerID=8YFLogxK

U2 - 10.1016/j.cplett.2015.09.025

DO - 10.1016/j.cplett.2015.09.025

M3 - Article

AN - SCOPUS:84943412991

VL - 639

SP - 172

EP - 177

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

ER -