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
N1 - Funding Information:
Financial support of this work under Conicyt-Aka-ERNC-001, Fondecyt 1140503 and 1150629 and Millennium Nucleus RC120001 projects are gratefully appreciated. N.I. wants to acknowledge the Fondecyt grants N° 11140770 . C.L-F. wants to acknowledge the PostDoctoral Fondecyt grant N° 3150438 . We also thank Dr. Ximena Zarate for useful discussions.
Publisher Copyright:
© 2015 Elsevier B.V. All rights reserved.
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
SN - 0009-2614
VL - 639
SP - 172
EP - 177
JO - Chemical Physics Letters
JF - Chemical Physics Letters
ER -