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

dc.contributor.author	Linares-Flores C.
dc.contributor.author	Mendizabal F.
dc.contributor.author	Arratia-Pérez R.
dc.contributor.author	Inostroza N.
dc.contributor.author	Orellana C.
dc.date.accessioned	2020-09-02T22:21:45Z
dc.date.available	2020-09-02T22:21:45Z
dc.date.issued	2015
dc.identifier	10.1016/j.cplett.2015.09.025
dc.identifier.citation	639, , 172-177
dc.identifier.issn	00092614
dc.identifier.uri	https://hdl.handle.net/20.500.12728/5085
dc.description	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. © 2015 Elsevier B.V. All rights reserved.
dc.language.iso	en
dc.publisher	Elsevier
dc.title	Substituents role in zinc phthalocyanine derivatives used as dye-sensitized solar cells. A theoretical study using Density Functional Theory
dc.type	Article

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