Effects of Structural Modification on the Photoelectrical Properties of the D‐A‐π‐A‐Type Dyes in DSSCs: A Computational Investigation

Sun, Chaofan; Li, Yuanchao; Shi, Ying; Li, Yuanzuo

doi:10.1002/slct.201801260

Cited by 9 publications

(3 citation statements)

References 71 publications

(78 reference statements)

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“…Therefore, considering the obtained results, the dyes with the best properties are TPAZ7, TPAZ4, TPAZ3, and TPAZ5. The chemical hardness received particular attention in this prediction regarding previous studies reported [5,88,89,90]. It can be recommended to synthesize and experimentally research dyes with azomethine on the π-bridge in DSSC.…”

Section: Discussionmentioning

confidence: 99%

Theoretical Study of the Effect of Different π Bridges Including an Azomethine Group in Triphenylamine-Based Dye for Dye-Sensitized Solar Cells

et al. 2019

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Ten molecules were theoretically calculated and studied through density functional theory with the M06 density functional and the 6-31G(d) basis set. The molecular systems have potential applications as sensitizers for dye-sensitized solar cells. Three molecules were taken from the literature, and seven are proposals inspired in the above, including the azomethine group in the π-bridge expecting a better charge transfer. These molecular structures are composed of triphenylamine (donor part); different combinations of azomethine, thiophene, and benzene derivatives (π-bridge); and cyanoacrylic acid (acceptor part). This study focused on the effect that the azomethine group caused on the π-bridge. Ground-state geometry optimization, the highest occupied molecular orbital, the lowest unoccupied molecular orbital, and their energy levels were obtained and analyzed. Absorption wavelengths, oscillator strengths, and electron transitions were obtained via time-dependent density functional theory using the M06-2X density functional and the 6-31G(d) basis set. The free energy of electron injection (ΔGinj) was calculated and analyzed. As an important part of this study, chemical reactivity parameters are discussed, such as chemical hardness, electrodonating power, electroaccepting power, and electrophilicity index. In conclusion, the inclusion of azomethine in the π-bridge improved the charge transfer and the electronic properties of triphenylamine-based dyes.

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Section: Discussionmentioning

confidence: 99%

Theoretical Study of the Effect of Different π Bridges Including an Azomethine Group in Triphenylamine-Based Dye for Dye-Sensitized Solar Cells

et al. 2019

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“…First, scientists construct or design molecular structures of the dye sensitizers based on reported dye sensitizers with good performance and then calculate the electronic structures and excitation properties. Next, the effectiveness of the constructed or designed dye sensitizers with different moieties can be assessed according to their calculated energy levels, LHE, and other properties. − For instance, based on the organic dye sensitizer C275, couples of dye molecules were designed by varying the electron donor, electron acceptor, and conjugate bridge units, and the photovoltaic performances were evaluated according to their energy level alignment and light absorptions. − …”

Section: Introductionmentioning

confidence: 99%

Fusing Thienyl with N-Annulated Perylene Dyes and Photovoltaic Parameters for Dye-Sensitized Solar Cells

Zhang

et al. 2020

J. Phys. Chem. A

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Due to the role of dyes in dye-sensitized solar cells (DSSCs), designing novel dye sensitizers is an effective strategy to improve the power conversion efficiency. To this end, the fundamental issue is understanding the sensitizer's trilateral relationship among its molecular structure, optoelectronic properties, and photovoltaic performance. Considering the good performance of N-annulated perlyene dye sensitizers, the geometries, electronic structures, and excitations of the selected representative organic dye sensitizers C276, C277, and C278 as well as dyes adsorbed on TiO 2 clusters were calculated in order to investigate the relationship between molecular structures and properties. It was found that fusing thienyl to N-annulated perlyene can elevate the highest occupied molecular orbital (HOMO) energy, reduce the orbital energy gap, increase the density of states, expand the HOMO to the benzothiadiazole moiety, enhance the charge transfer excitation, elongate the fluorescence lifetime, amplify the light harvesting efficiency, and induce a red-shift of the absorption spectra. The transition configurations and molecular orbitals of the dye-adsorbed systems support that the electron injection in DSSCs based on these dyes is a fast mode. Based on extensive analysis of the electronic structures and excitation properties of these dye sensitizers and the dye-adsorbed systems, we present new quantities as open-circuit voltage and short-circuit current density descriptors that celebrate the quantitative bridge between the photovoltaic parameters and the electronic structurerelated properties in order to expose the relationship between properties and performance. The results of this work are critical for the design of novel dye sensitizers for solar cells.

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“…All the calculations in this work were completed by using Gaussian program suite [14]. The geometric configurations of the investigated compounds were optimized in the framework of DFT [15][16][17], with B3LYP [18][19][20][21][22][23] functional at 6-31G(d,p) basis set. For the sake of the following discussion, we have numbered the atoms in the compound 1PP.…”

Section: Introductionmentioning

confidence: 99%

Theoretical Investigation on the Antioxidant Activity of p-Cresol and Its Derivatives: Effects of Propenyl Group and Solvents

Sun¹

2018

JAMS

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The effect of propenyl group on the antioxidant activity of p-cresol and its derivatives were investigated in gas and solvent phases by using density functional theory (DFT) method. Three accepted antioxidant mechanisms, including hydrogen atom transfer (HAT), single-electron transfer followed by proton transfer (SET-PT) and sequential proton loss electron transfer (SPLET), were considered to explore which mechanism p-cresol and its derivatives preferred to in different environments. The bond dissociation enthalpy (BDE), ionization potential (IP), proton dissociation enthalpy (PDE), proton affinity (PA) and electron transfer enthalpy (ETE), closely related to the above three antioxidant mechanisms, were calculated systematically. The obtained results indicate that the antioxidant process of studied compounds prefers to the SET-PT and SPLET mechanism in gas phase and polar solvents, respectively. Meaningfully, the introduction of the propenyl group into the molecular structure can reduce the PA values and then improve the antioxidant activity of the studied compounds, which can provide theoretical guidance for the synthesis of novel antioxidants in the experiment.

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Effects of Structural Modification on the Photoelectrical Properties of the D‐A‐π‐A‐Type Dyes in DSSCs: A Computational Investigation

Cited by 9 publications

References 71 publications

Theoretical Study of the Effect of Different π Bridges Including an Azomethine Group in Triphenylamine-Based Dye for Dye-Sensitized Solar Cells

Theoretical Study of the Effect of Different π Bridges Including an Azomethine Group in Triphenylamine-Based Dye for Dye-Sensitized Solar Cells

Fusing Thienyl with N-Annulated Perylene Dyes and Photovoltaic Parameters for Dye-Sensitized Solar Cells

Theoretical Investigation on the Antioxidant Activity of p-Cresol and Its Derivatives: Effects of Propenyl Group and Solvents

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