The effects of various anchoring groups on optical and electronic properties of dyes in dye-sensitized solar cells

Yang, Lina; Sun, Zhu-Zhu; Chen, Shi-Lu; Li, Ze-Sheng

doi:10.1016/j.dyepig.2013.04.015

Cited by 53 publications

(28 citation statements)

References 36 publications

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“…Absorption maxima for compounds DF15‐Bn , 1‐SO‐Bn and 1‐S 2 ‐Bn in the different solvents considered in this study are reported in Table . Taking into account the structural differences of the benzyl(thio)esters relative to the corresponding acids, the experimental data appear in good agreement with the results of the computational analysis presented above, as well as with previous literature analyses, and confirm that introduction of one or two sulfur atoms in the anchoring/acceptor group is a viable method to red‐shift and broaden the absorption spectrum of a potential DSSC sensitizer by means of single atom‐substitutions.…”

Section: Resultssupporting

confidence: 88%

“…Recent computational studies suggested that replacement of one or both oxygen atoms of the cyanoacrylic acid group with as many sulfur atoms could have a positive effect on the photophysical properties as well as the electron‐transfer ability of the resulting dyes. For instance, Chen, Li and co‐workers examined two prototypical D‐π‐A dyes endowed with several different anchoring groups and found that, compared to the carboxylic acid reference compounds, sensitizers bearing a dithiocarboxylic acid (‐CSSH) function displayed much smaller HOMO–LUMO gaps, resulting in red‐shifted and broadened computed absorption spectra; furthermore, they also presented the slowest decay of the first excited state, implying that they could also potentially display a highly efficient electron injection to the semiconductor. Likewise, Troisi and co‐workers developed a computational procedure to screen the properties of several perylene‐based dyes with different anchoring groups and found that thiocarboxylic acid (‐COSH) adsorbed on anatase (101) TiO 2 exhibited both a slightly higher adsorption energy and a faster electron injection compared to its carboxylic acid counterpart.…”

Section: Introductionmentioning

confidence: 99%

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Tailoring the Optical Properties of Organic D‐π‐A Photosensitizers: Effect of Sulfur Introduction in the Acceptor Group

et al. 2018

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In this work, we present for the first time the synthesis and characterization of potential DSSC organic sensitizers whose cyanoacrylic acceptor/anchoring group was modified by replacement of oxygen with one or more sulfur atoms. Using known carboxylic acid dye DF15 as a reference, their TD‐DFT computational analysis indicated that oxygen‐sulfur substitution should induce a significant red‐shift of the corresponding UV/Vis absorption spectra. Whereas synthesis of monothiocarboxylic derivatives of DF15 was successfully carried out, isolation of the analogous dithiocarboxylic acid proved impossible due to its very low stability: despite that, their relative spectroscopic properties could be compared by analyzing the corresponding benzylic esters. Combined computational and transient absorption spectroscopy studies suggested that photoexcited thiocarboxylic acid 1‐SO and thioamide 1‐SN were able to inject electrons into nanocrystalline TiO2 and indicated a similar charge injection efficiency for 1‐SO relative to DF15. Preliminary DSSC studies showed that, when tert‐butylpyridine was present in the electrolyte solution, 1‐SO was rapidly degraded; however, in the absence of basic additives 1‐SO provided a sufficiently stable device, giving a slightly lower efficiency compared to carboxylic sensitizer DF15.

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Section: Resultssupporting

confidence: 88%

Section: Introductionmentioning

confidence: 99%

Tailoring the Optical Properties of Organic D‐π‐A Photosensitizers: Effect of Sulfur Introduction in the Acceptor Group

et al. 2018

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“…The longer excited state lifetimes for the dyes with the abundant metal ions V 3+ and Cr 2+ furthermore facilitate the charge transfer. In this article, we have selected the excited states according to the Frank‐Condon approach as has been done in many previous studies . However, considering the subsequent excited state relaxation for all the different systems is computationally very demanding.…”

Section: Resultsmentioning

confidence: 99%

Promising sensitizers for dye sensitized solar cells: A comparison of Ru(II) with other earth's scarce and abundant metal polypyridine complexes

Sen

Groß

2019

Int J of Quantum Chemistry

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There has recently been a growing interest in dye sensitized solar cells (DSSCs) based on ruthenium metal, but due to the scarcity and high price of ruthenium, design of better and cheaper light adsorbent dyes based on more abundant metal ions is one of the key issues for future development of the DSSCs. Using density functional theory (DFT) and time‐dependent DFT we have studied the properties of new and abundant metal ion‐based polypyridyl dyes for p‐type DSSCs and compared with ruthenium and other scarce metal ions. Molecular geometries, electronic structures, and optical absorption spectra have been calculated using an implicit solvent corresponding to acetonitrile. The calculated fair light harvesting efficiency, high hole injection efficiency and Gibbs free energy for the hole injection and longer excited state lifetime (important for reflecting the efficiency of solar cells) for the new abundant metal ions (V3+ and Cr2+) based dyes could provide promising sensitizers for efficient next generation DSSC's for p‐SC.

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“…A dye with a longer lifetime in the excited state is expected to be more facile for charge transfer. Based on the previous literatures [43,44], the lifetime of the excited state (s) is assumed as the lifetime of spontaneous radiation, which is evaluated by…”

Section: The Lifetime Of Excited Statementioning

confidence: 99%

Influence of position of auxiliary acceptor in D–A–π–A photosensitizes on photovoltaic performances of dye-sensitized solar cells

Zhang

et al. 2015

J Mater Sci

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Several novel indoline dyes configured with donor-acceptor-bridge-acceptor (D-A-p-A) structures were designed and applied to organic dye-sensitized solar cells. These D-A-p-A dye molecules are composed of indoline (electron donating group), benzothiadiazole (BDT) (auxiliary acceptor), two furan rings (p-conjugated group), and 2-cyanoacrylic acid (electron accepting group). The influence of position of auxiliary acceptor in D-A-p-A organic sensitizer on the performance of photosensitize is investigated in detail. Calculated results show that the sensitizer could achieve a red-shifted absorption in longwavelength region and a stronger absorption in shortwavelength region when the position of auxiliary acceptor changes from the donor to the acceptor. Moreover, among these dyes, WS-12, whose auxiliary acceptor nearing the 2-cyanoacrylic acid, possesses the better performance in terms of the charge transfer characteristics, lifetime of excited state as well as the vertical dipole moment when compared with WS-1 and WS-11. We hope that the present results could provide theoretical guidance for designing photosensitizes with higher efficiencies.

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The effects of various anchoring groups on optical and electronic properties of dyes in dye-sensitized solar cells

Cited by 53 publications

References 36 publications

Tailoring the Optical Properties of Organic D‐π‐A Photosensitizers: Effect of Sulfur Introduction in the Acceptor Group

Tailoring the Optical Properties of Organic D‐π‐A Photosensitizers: Effect of Sulfur Introduction in the Acceptor Group

Promising sensitizers for dye sensitized solar cells: A comparison of Ru(II) with other earth's scarce and abundant metal polypyridine complexes

Influence of position of auxiliary acceptor in D–A–π–A photosensitizes on photovoltaic performances of dye-sensitized solar cells

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