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

Research output: Contribution to journalArticlepeer-review

17 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)172-177
Number of pages6
JournalChemical Physics Letters
Volume639
DOIs
Publication statusPublished - 16 Oct 2015

ASJC Scopus subject areas

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry

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