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Theoretical design of porphyrin sensitizers with different acceptors for application in dye-sensitized solar cells.

ABSTRACT: Using density functional theory (DFT) and time-dependent density functional theory (TDDFT) methods, three porphyrin dyes with different acceptors, such as carboxylic acid, cyanoacrylic acid, and 2-cyano-N-hydroxyacrylamide, have been designed. Compared to the best sensitizer (YD2-o-C8) so far, these designed dyes have small highest occupied orbital to lowest unoccupied orbital (HOMO-LUMO) band gaps, and wide absorptions with large oscillator strength at porphyrin Q bands. And the designed Dye1 is similar to YD2-o-C8 in electronic coupling with TiO₂, while improved Dye2 and Dye3 are better than YD2-o-C8, thus, Dye2 and Dye3 will be much faster for electron injection in dye-sensitized solar cell systems based on their long-term stable and efficient anchor groups. All these features show that our designed dyes, especially Dye2 and Dye3, have better absorption performance and faster electron injection. In addition, our results point out that 2-cyano-N-hydroxyacrylamide is a new promising acceptor. This study is expected to assist the molecular design of new efficient dyes for the advancement of dye-sensitized solar cells.

SUBMITTER: Jin X

PROVIDER: S-EPMC9080764 | biostudies-literature | 2018 May

REPOSITORIES: biostudies-literature

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Theoretical design of porphyrin sensitizers with different acceptors for application in dye-sensitized solar cells.

Jin Xingyi X Li Dongyuan D Sun Libo L Wang Cheng-Long CL Bai Fu-Quan FQ

RSC advances 20180530 35

Using density functional theory (DFT) and time-dependent density functional theory (TDDFT) methods, three porphyrin dyes with different acceptors, such as carboxylic acid, cyanoacrylic acid, and 2-cyano-<i>N</i>-hydroxyacrylamide, have been designed. Compared to the best sensitizer (YD2-o-C8) so far, these designed dyes have small highest occupied orbital to lowest unoccupied orbital (HOMO-LUMO) band gaps, and wide absorptions with large oscillator strength at porphyrin Q bands. And the designed ...[more]

PMID: 35541014

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Project description:Six new bio-inspired flavylium salts were synthesized and investigated by a combined computational and experimental study for dye-sensitized solar cell applications. The compounds were characterized by FT-IR, UV-Vis, NMR spectroscopy, and LC-MS spectrometry techniques. The pH-dependent photochromic properties of the flavylium dyes were investigated through a UV-Vis spectroscopy study and revealed that they follow the same network of chemical reactions as anthocyanins upon pH changes. The structural and electronic properties of the dyes were investigated using density functional theory (DFT) and time-dependent density functional theory (TD-DFT). Geometry optimization calculation revealed that all dyes, regardless of the specie, flavylium cations or quinoidal bases, present a planar geometry. The photovoltaic performances of the dyes, in both flavylium and quinoidal base forms, were evaluated by the HOMO and LUMO energies and by calculating the light-harvesting efficiencies, the free energy change of electron injection, and the free energy change regeneration. The MO analysis showed that all dyes can inject electrons into the conduction band of the TiO2 upon excitation and that the redox couple can regenerate the oxidized dyes. The results obtained for the free energy change of electron injection suggest that the quinoidal bases should inject electrons into the semiconductor more efficiently than the flavylium cations. The values for the free energy change regeneration showed that the redox electrolyte can easily regenerate all dyes. Dipole moment analysis was also performed. DSSCs based on the dyes, in both flavylium and quinoidal base forms, were assembled, and their photovoltaic performances were evaluated by measuring the open-circuit voltage, the short circuit current density, the fill factor, and the energy conversion efficiency. Results obtained by both experimental and computational studies showed that the overall performances of the DSSCs with the quinoidal forms were better than those obtained with the flavylium cations dyes.

Dataset Information

Theoretical design of porphyrin sensitizers with different acceptors for application in dye-sensitized solar cells.

Publications

Theoretical design of porphyrin sensitizers with different acceptors for application in dye-sensitized solar cells.

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