How to design proper π-spacer order of the D-π-A dyes for DSSCs? A density functional response

Ji, Zhang; Kan, Yuhe; Li, Haibin; Geng, Yun; Wu, Yong; Su, Zhong‐Min

doi:10.1016/j.dyepig.2012.05.020

Cited by 210 publications

(112 citation statements)

References 63 publications

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“…TD-DFT-B3LYP is unsuitable for the estimation of excitation energies. 13,14 For all systems having a strong charge transfer (CT) nature, B3LYP, a global hybrid that does not incorporate long-range coulombic effects will fail.…”

mentioning

confidence: 99%

Quantum Chemical Designing of Novel Organic Non-Linear Optical Compounds

Mahmood¹,

Abdullah²,

Nazar³

2014

Bulletin of the Korean Chemical Society

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In the present study, ten metal free non-linear optical (NLO) compounds have been designed. These compounds have designed by structural modification of (2-cyano-5-(4-(phenyl(4-vinylphenyl)amino)phenyl) penta-2,4-dienoic acid (TC4). Density functional theory was used for structure optimization and determination of photo-physical properties. These compounds contain triphenylamine as electron-donor and cyanoacrylic acid as acceptor. Five π-spacers are used to connect the donor and acceptor. Two auxiliary donors are also used to assist the donor. Results of this study indicate that stronger electron-donating auxiliary groups and longer π-conjugation enhance NLO response. Major absorption peaks of all systems were in the visible region. These absorption peaks are associated with the π-π* transitions of the entire molecule. From calculations it is clear that all system will be good NLO material. The present calculations will provide new ways for experimentalists to synthesize high-performance NLO material.

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mentioning

confidence: 99%

Quantum Chemical Designing of Novel Organic Non-Linear Optical Compounds

Mahmood¹,

Abdullah²,

Nazar³

2014

Bulletin of the Korean Chemical Society

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“…We believe that results regarding oscillator strength (f) and electronic transition must be considered in any deeper analysis of the UV-Vis spectrum, since they could be tools for the prediction of the theoretical efficiency [40][41][42] of DSSCs with a given dye. In Table 2, f values and transitions for the different M a protocols where the chlorine ion was considered are shown.…”

Section: Resultsmentioning

confidence: 99%

Comparison of several protocols for the computational prediction of the maximum absorption wavelength of chrysanthemin

et al. 2014

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UV-Vis spectra were calculated using time-dependent density functional theory for the chrysanthemin pigment, which is used as natural dye in dye sensitized solar cells. To this end, we studied four different calculation protocols in order to obtain the best approximation according to the maximum absorption wavelength (λmax) of the experimental spectrum. Furthermore, the optimized geometry, highest occupied molecular orbitals, lowest unoccupied molecular orbitals and electron density were calculated and analyzed. Several chemical models were used with and without the presence of the chlorine atom: the chosen functionals, B3LYP, PBE0 and the M06 family, represent various approximations with different fractions of Hartree-Fock exchange energy. These functionals were combined with the 6-31+G (d), 6-311+G (d) and the MIDIX+basis sets. All of these calculation protocols proved a good option, though the B3LYP/MIDIX+chemistry model was the best for predicting the λmax value, using the equilibrium calculation protocol (M1a) in the presence of chlorine.

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“…Equation (7) shows that the energy E CB and the number of electrons in the CB are important factors affecting V OC . ΔE CB is the displacement of CB when the dye absorbs on the surface of TiO 2 , which can be expressed as [69] ΔE CB = qμ normal γ εε 0 8…”

Section: Chemical Reactivity Parameters Ionization Potential (Ip)mentioning

confidence: 99%

Computational Prediction of Electronic and Photovoltaic Properties of Anthracene-Based Organic Dyes for Dye-Sensitized Solar Cells

Wang

Liu

et al. 2018

International Journal of Photoenergy

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Three kinds of anthracene-based organic dyes for dye-sensitized solar cells (DSSCs) were studied, and their structures are based on a push-pull framework with anthracenyl diphenylamine as the donor connected to a carboxyphenyl or carboxyphenylbromothiazole (BTZ) as the acceptor via an acetylene bridge. The photoelectric properties of the three dyes were investigated using density functional theory (DFT). The simulations indicate that the improvement of anthracene-based dyes (the addition of BTZ and the change of alkyl groups to alkoxy chains) can reduce the energy gap and produce a red shift. This structural modification also improves the light capturing and the electron injection capability, making it excellent in photoelectric conversion efficiency (PCE). In addition, twelve molecules have been designed to regulate photovoltaic performance.

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How to design proper π-spacer order of the D-π-A dyes for DSSCs? A density functional response

Cited by 210 publications

References 63 publications

Quantum Chemical Designing of Novel Organic Non-Linear Optical Compounds

Quantum Chemical Designing of Novel Organic Non-Linear Optical Compounds

Comparison of several protocols for the computational prediction of the maximum absorption wavelength of chrysanthemin

Computational Prediction of Electronic and Photovoltaic Properties of Anthracene-Based Organic Dyes for Dye-Sensitized Solar Cells

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