Fine-tuning π-spacer for high efficiency performance DSSC: A theoretical exploration with <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si1.gif" overflow="scroll"><mml:mrow><mml:mi>D</mml:mi><mml:mo>−</mml:mo><mml:mi>π</mml:mi><mml:mo>−</mml:mo><mml:mi>A</mml:mi></mml:mrow></mml:math> based organic dye

He, Lingjun; Chen, Jie; Bai, Fu‐Quan; Jia, Ran; Wang, Jian; Zhang, Hongxing

doi:10.1016/j.dyepig.2017.02.023

Cited by 60 publications

(20 citation statements)

References 50 publications

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“…Zarate and collaborators carried out an investigation on the role of the donor motif in the electron photo‐injection mechanisms displayed from a family of 11 D‐π‐A structured dyes to a (TiO 2 )(15) anatase cluster in the DFT framework and showed that the donors in the studied family of dyes could influence to drive Type I or II photo‐injection mechanism. Moreover, He et al . studied a series of TPA based organic dyes that modified by electron‐withdrawing or electron‐deficient substituent groups based on DFT and TD‐DFT approaches, and the results implied that the TA‐CN dye would show outstanding performance because of the strong coupling of the absorbed dye‘s orbitals with substrate orbitals and the fast as well as complete charge injection process compared with other dyes.…”

Section: Introductionsupporting

confidence: 86%

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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

Sun

Shi

et al. 2018

ChemistrySelect

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The structure-activity relationships of the three DÀA-p-A type dyes (LC6, LC7 and LC8) were investigated via density functional theory (DFT) and time-dependent DFT methods. The results indicate the substitution of thiophene with benzene ring as p spacer has intensified the distortion in the structure of LC8, which will ease the aggregation of dye on the photocathode. The greatest shift of the conduction band of TiO 2 , driving force of electron injection, excited state lifetime and lowest lateral intermolecular charge transfer rate of LC8 leads to the prominent photoelectrical properties among the three dyes. In addition, three novel dyes (LC81, LC82 and LC83) were designed via introducing a -CN group into the structure of LC8. The obtained results imply that the designed dye LC81 would exhibit the outstanding photoelectrical characteristics among LC8 and its derivatives, owing to its lowest energy gap, chemical hardness, and the greatest polarizability, total first hyperpolarizability, electrophilicity and electroaccepting power, which can provide a theory evidence for the experimental synthesis of dyes with better efficiency.[a] Dr.

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Section: Introductionsupporting

confidence: 86%

“…So far, the PCE of DSSCs based on metal‐free organic dyes has reached 13% . Generally, the metal‐free organic dyes containing an electron donor (D), an electron acceptor (A) and a π‐conjugated bridge enable the excited state electrons to transfer smoothly from the donor to acceptor through the π‐conjugated bridge under the light …”

Section: Introductionmentioning

confidence: 99%

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

Sun

Shi

et al. 2018

ChemistrySelect

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“…Theoretical studies of substituent effect are shown to be promising for practical applications like in organic dyes and photochromic compounds. Modifying -spacer of organic dyes by electron-withdrawing groups resulted in the expansion of their absorption range and achieving high performance dye-sensitized solar cell devices 19 . Fluorine substituent exhibited a strong acceleration of the rate of cis-trans isomerization of ortho-fluoroazobenzene compounds and they also affected the conjugate system of E isomer 20 .…”

Section: Introductionmentioning

confidence: 99%

Rotational barrier and electron-withdrawing substituent effects: Theoretical study of -conjugation in para-substituted anilines

Yateem

2020

Mediterr.J.Chem.,

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The rotational barrier RB around C–NH2 bond between the minimum and maximum states of 84 electron-withdrawing groups at para-position in aniline were studied at the density functional wB97X-D/6-31G** level. The rotational barrier was found to correlate strongly with shortening of the C–NH2 bond, increase of flattening of NH2 group, decrease in negative natural charge on amino nitrogen, increase in minimum ionization potential around lone pair of amino nitrogen, increase in maximum (positive) electrostatic potential on amino hydrogens, increase in NH2 stretching frequencies, and increase in stabilization energy. The rotational barrier was also found to correlate well with empirical pKa and Hammett σp constants. The rotational barrier is shown to be a reliable quantum mechanical approach to measure p-conjugation in para-substituted anilines. Based on RB a quantitative scale is constructed for the ability of electron-withdrawing substituents to resonate with aniline. A quinone-like structure has been proposed for stronger electron-withdrawing substituents where an extension of resonance stabilization requires the simultaneous presence of electron donor (NH2) and electron-withdrawing groups.

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“…The higher the oscillator strength, the higher the possibility for the molecule to be sensitized [32][33][34][35][36]. Except in the third excitation state, all other excitation states up to fifth excitation state have shown that oscillator strengths of P01-1 are higher than those of cyanidin.…”

Section: Homo-lumo Energymentioning

confidence: 99%

Cyanidin-Based Novel Organic Sensitizer for Efficient Dye-Sensitized Solar Cells: DFT/TDDFT Study

Galappaththi

Lim

Ekanayake

et al. 2017

International Journal of Photoenergy

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Cyanidin is widely considered as a potential natural sensitizer in dye-sensitized solar cells due to its promising electron-donating and electron-accepting abilities and cheap availability. We consider modifications of cyanidin structure in order to obtain broader UV-Vis absorption and hence to achieve better performance in DSSC. The modified molecule consists of cyanidin and the benzothiadiazolylbenzoic acid group, where the benzothiadiazolylbenzoic acid group is attached to the cyanidin molecule by replacing one hydroxyl group. The resulting structure was then computationally simulated by using the Spartan'10 software package. The molecular geometries, electronic structures, absorption spectra, and electron injections of the newly designed organic sensitizer were investigated in this work through density functional theory (DFT) and time-dependent density functional theory (TDDFT) calculations using the Gaussian'09W software package. Furthermore, TDDFT computational calculations were performed on cyanadin and benzothiadiazolylbenzoic acid separately, as reference. The computational studies on the new sensitizer have shown a reduced HOMO-LUMO gap; bathochromic and hyperchromic shifts of absorption spectra range up to near-infrared region revealing its enhanced ability to sensitize DSSCs.

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Fine-tuning π-spacer for high efficiency performance DSSC: A theoretical exploration with D−π−A based organic dye

Cited by 60 publications

References 50 publications

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

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

Rotational barrier and electron-withdrawing substituent effects: Theoretical study of -conjugation in para-substituted anilines

Cyanidin-Based Novel Organic Sensitizer for Efficient Dye-Sensitized Solar Cells: DFT/TDDFT Study

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