Insights into aggregation effects on optical property and electronic coupling of organic dyes in dye sensitized solar cells

Feng, Shuai; Li, Quan-Song; Yang, Lina; Sun, Zhu-Zhu; Niehaus, Thomas A.; Li, Ze-Sheng

doi:10.1016/j.jpowsour.2014.09.070

Cited by 42 publications

(37 citation statements)

References 59 publications

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“…8 Elemental analysis of the initial sodium alginate (a) and the beads in the TiO 2 /SA system after the fifth treatment cycle (b). [51][52][53][54][55][56][57] Thus, in the TiO 2 /SA system, the following reaction mechanisms are further proposed due to the dye sensitization effect (eqn (6)-(8)). 49,50 Photosensitized degradation of organic dyes has been carried out on TiO 2 where the organic dye serves as both a sensitizer and a substrate to be degraded.…”

Section: Characteristics Of the Tio 2 /Sa Systemmentioning

confidence: 99%

“…It has been found that in an aqueous TiO 2 dispersion under irradiation by visible light, the dyes can be easily decomposed photochemically by visible light. That is, the electron from the excited dye molecule is injected into the conduction band of the TiO 2 , and the cation radical formed at the surface quickly undergoes degradation to yield stable products: [53][54][55] Methyl orange/TiO 2 + visible light / methyl orange*/TiO 2 (6) Methyl orange*/TiO 2 / methyl orangec + /TiO 2 + e cb À (7) [51][52][53][54][55][56][57] Thus, in the TiO 2 /SA system, the following reaction mechanisms are further proposed due to the dye sensitization effect (eqn (6)-(8)).…”

Section: Characteristics Of the Tio 2 /Sa Systemmentioning

confidence: 99%

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A TiO₂modified abiotic–biotic process for the degradation of the azo dye methyl orange

et al. 2015

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To investigate the feasibility of titanium dioxide (TiO 2 ) employed as a modifier in the sodium alginate immobilization system, the degradation of methyl orange with the strain Delftia sp. A2(2011) (STT01) was carried out using a TiO 2 modified sodium alginate system (TiO 2 /SA) and a non-TiO 2 modified sodium alginate system (SA). It was found that the decolorization of methyl orange was enhanced from 76.5% to 100%, and the chemical oxygen demand (COD) removal was increased from 35.6% to 52.7%. The results further revealed that the TiO 2 played a crucial role in the cell immobilization system, and the potential modification mechanisms of dye sensitization and TiO 2 -SA complex-mediated photocatalysis were investigated. Additionally, the intrinsic bright color of the bacterial strain STT01 could be ingeniously employed as an indicator for the degradation efficiency. This work not only presents a promising opportunity for developing novel cell immobilization techniques but also affords a direct and visually observed treatment for azo dye wastewater.

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Section: Characteristics Of the Tio 2 /Sa Systemmentioning

confidence: 99%

Section: Characteristics Of the Tio 2 /Sa Systemmentioning

confidence: 99%

A TiO₂modified abiotic–biotic process for the degradation of the azo dye methyl orange

et al. 2015

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“…The charge convergence criterion is set to be 10 −5 electrons for residual forces. The SCC‐DFTB method has been extensively adopted in the past decade to the quantum mechanics prediction of the geometrical features of the dye‐TiO 2 interacting complexes, and reliable calculation accuracy and efficiencies have been reported . The electronic properties of the IDT dye/(TiO 2 ) 46 systems were analyzed by traditional B3LYP/6‐31G(d) level of calculations.…”

Section: Computational Detailsmentioning

confidence: 99%

Molecular design of novel indacenodithiophene‐based organic dyes for efficient dye‐sensitized solar cells applications

Fan

Zhao

Liu

et al. 2019

Int J of Quantum Chemistry

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Indacenodithiophene (IDT)‐based high‐efficiency photovoltaics have received increasing attention recently. This paper reports a density functional theory investigation of the electronic and optical properties of three IDT‐based organic dyes together with the dye/(TiO2)46 interface. In order to enhance the photoelectric properties of IDT dyes, this paper considers two methods for the structure modification of the experimentally reported dye DPInDT (J. Org. Chem. 2011, 76, 8977): the extension of the conjugation length by dithienothiophene as well as the heteroatom substitution of the bridging atoms by electron‐rich nitrogen atoms. Our calculations show that both methods obviously affect the distributions of the molecular orbitals and notably red shift the absorption peaks of around 20 nm, with the former method demonstrating enhanced light harvesting efficiency. The structure modifications proposed also enhance the emission spectrum properties for IDT‐based organic dyes. The calculated ultrafast injection time of electrons from the excited state of IDT dyes to the (TiO2)46 belongs to the femtosecond order of magnitude, and is ideal for efficient photoelectric conversion process in dye‐sensitized solar cells (DSSCs) applications. The IDT dyes designed in this paper have good electronic and spectroscopic properties. This study is expected to provide useful guidance for the development of novel IDT dyes for applications in DSSCs.

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“…This investigation revealed that the position and width of the first band in the electronic absorption spectra, the absorption threshold and LUMO energy with respect to the conduction band edge are key parameters to establish some criteria that allow evaluation of the efficiency of coumarin derivatives as sensitizers in DSSCs. Feng et al . presented a computational investigation on the aggregation effects of two organic dyes, WS‐2 and WS‐6, and the results predicted strong aggregation interactions inducing larger electronic coupling between the stacking dimers, which may be detrimental for electronic injection from the dye to TiO 2 and partly responsible for the loss of photovoltaic efficiency.…”

Section: Introductionmentioning

confidence: 99%

“…In recenty ears, density functional theory (DFT) has been widely used in the prediction of the optoelectronic properties of molecules. [25][26][27][28][29][30] Sanchez-de-Armas et al [26] investigated the electronic structures and optical properties of five coumarin-based dyes:C 343, NKX-2311, NKX-2586, NKX-2753 and NKX-2593 by using TDDFT methods. This investigation revealed that the positiona nd width of the first band in the electronic absorption spectra, the absorption threshold and LUMO energy with respectt ot he conduction band edge are keyp arameters to establish some criteria that allow evaluation of the efficiencyo fc oumarin derivatives as sensitizers in DSSCs.…”

Section: Introductionmentioning

confidence: 99%

Tuning the Electron‐Transport and Electron‐Accepting Abilities of Dyes through Introduction of Different π‐Conjugated Bridges and Acceptors for Dye‐Sensitized Solar Cells

Sun

Song

et al. 2017

ChemPhysChem

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A series of dyes, containing thiophene and thieno[3,2-b]thiophene as π-conjugated bridging units and six kinds of groups as electron acceptors, were designed for dye-sensitized solar cells (DSSCs). The ground- and excited-state properties of the designed dyes were investigated by using density functional theory (DFT) and time-dependent DFT, respectively. Moreover, the parameters affecting the short-circuit current density and open-circuit voltage were calculated to predict the photoelectrical performance of each dye. In addition, the charge difference density was presented through a three-dimensional (3D) real-space analysis method to investigate the electron-injection mechanism in the complexes. Our results show that the longer conjugated bridge would inhibit the intramolecular charge transfer, thereby affecting the photoelectrical properties of DSSCs. Similarly, owing to the lowest chemical hardness, largest electron-accepting ability, dipole moment (μnormal ) and the change in the energy of the TiO conduction band (ΔECB ), the dye with a (E)-3-(4-(benzo[c][1,2,5]thiadiazol-4-yl)phenyl)-2-cyanoacrylic acid (TCA) acceptor group would exhibit the most significant photoelectrical properties among the designed dyes.

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Insights into aggregation effects on optical property and electronic coupling of organic dyes in dye sensitized solar cells

Cited by 42 publications

References 59 publications

A TiO₂modified abiotic–biotic process for the degradation of the azo dye methyl orange

A TiO₂modified abiotic–biotic process for the degradation of the azo dye methyl orange

Molecular design of novel indacenodithiophene‐based organic dyes for efficient dye‐sensitized solar cells applications

Tuning the Electron‐Transport and Electron‐Accepting Abilities of Dyes through Introduction of Different π‐Conjugated Bridges and Acceptors for Dye‐Sensitized Solar Cells

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Insights into aggregation effects on optical property and electronic coupling of organic dyes in dye sensitized solar cells

Cited by 42 publications

References 59 publications

A TiO2modified abiotic–biotic process for the degradation of the azo dye methyl orange

A TiO2modified abiotic–biotic process for the degradation of the azo dye methyl orange

Molecular design of novel indacenodithiophene‐based organic dyes for efficient dye‐sensitized solar cells applications

Tuning the Electron‐Transport and Electron‐Accepting Abilities of Dyes through Introduction of Different π‐Conjugated Bridges and Acceptors for Dye‐Sensitized Solar Cells

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A TiO₂modified abiotic–biotic process for the degradation of the azo dye methyl orange

A TiO₂modified abiotic–biotic process for the degradation of the azo dye methyl orange