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Fullerene binding effects in Al(III)/Zn(II) Porphyrin/Phthalocyanine photophysical properties and charge transport.

Fullerene binding effects in Al(III)/Zn(II) Porphyrin/Phthalocyanine photophysical properties and charge transport.

Authors :
Borges-Martínez M
Montenegro-Pohlhammer N
Zhang X
Galvez-Aranda DE
Ponce V
Seminario JM
Cárdenas-Jirón G
Source :
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy [Spectrochim Acta A Mol Biomol Spectrosc] 2022 Mar 15; Vol. 269, pp. 120740. Date of Electronic Publication: 2021 Dec 13.
Publication Year :
2022

Abstract

We evaluate the fullerene C <subscript>60</subscript> binding effect; through the metal (Al) and through the ligand (Pc,TPP), on the photophysical and charge transport properties of M-porphyrin(TPP)/phthalocyanine(Pc) (M = Al(III), Zn(II)). We perform density functional theory (DFT) and time-dependent DFT calculations for the macrocycle-C <subscript>60</subscript> dyads, showing that all systems studied are thermodynamically favorable. The C <subscript>60</subscript> binding effect on the absorption spectrum is a red-shift of the Q and Soret (B) bands of TPPs and Pcs. The Pc-dyads show longer λ for Q bands (673 nm) than those with TPP (568 nm). AlTPP-C <subscript>60</subscript> and ZnTPP-C <subscript>60</subscript> show a more favorable electron injection to TiO <subscript>2</subscript> than the analogs Pcs, and the regeneration of the dye is preferred in AlTPP-C <subscript>60</subscript> and AlPc-C <subscript>60</subscript> . Zero-bias conductance is computed (10 <superscript>-4</superscript> -10 <superscript>-7</superscript>  G <subscript>0</subscript> ) for the dyads using molecular junctions with Au(111)-based electrodes. When a bias voltage of around 0.6 V up to 1 V is applied, an increase in current is obtained for AlTPP-C <subscript>60</subscript> (10 <superscript>-7</superscript> A), ZnTPP-C <subscript>60</subscript> (10 <superscript>-7</superscript>  A), and AlPc-C <subscript>60</subscript> (10 <superscript>-8</superscript> A). Although there is not a unique trend in the behavior of the dyads, Pcs have better photophysical properties than TPPs and the latter are better in the charge transport. We conclude that AlTPP(ZnTPP)-C <subscript>60</subscript> dyads are an excellent alternative for designing new materials for dye-sensitized solar cells or optoelectronic devices.<br />Competing Interests: Declaration of Competing Interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.<br /> (Copyright © 2021 Elsevier B.V. All rights reserved.)

Details

Language :
English
ISSN :
1873-3557
Volume :
269
Database :
MEDLINE
Journal :
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
Publication Type :
Academic Journal
Accession number :
34968837
Full Text :
https://doi.org/10.1016/j.saa.2021.120740