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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.
- Source :
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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
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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