Theoretical design of Zn-dithiaporphyrins as sensitizer for dye-sensitized solar cells

Hajizadeh, Fatemeh; Reisi‐Vanani, Adel; Azar, Yavar T.

doi:10.1016/j.cap.2018.06.011

Cited by 17 publications

(11 citation statements)

References 79 publications

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“…The obtained crystal structure was used as a starting point for further geometry optimization. Three standard protocols were used as follows: (1) refining only the positions of hydrogens and fluorine atoms [74,75], (2) full optimization in the gas phase [74,[76][77][78], and (3) full optimization in dichloromethane (COSMO solvent model) [76,77,79,80]. Optimization was performed using the RI-PB86-3D/def2-SV(P) level of theory followed by further simulation of the UV-Vis and CD spectra by using the ωB97X-D/cc-pVDZ level of theory with the SMD solvent model (see Figure 6 and Table S2 The UV-Vis spectra calculated on the basis of the crystal structure (λmax at 391 and 399 nm) and optimized geometries (λmax at 401 and 415 nm) are blue shifted in comparison to the experimentally obtained spectrum (λmax at 426 and 437 nm) (Figure 6A).…”

Section: Dft Modelling Of the Complexmentioning

confidence: 99%

Supramolecular Chirogenesis in Bis-Porphyrin: Crystallographic Structure and CD Spectra for a Complex with a Chiral Guanidine Derivative

et al. 2021

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The complexation of (3aR,7aR)-N-(3,5-bis(trifluoromethyl)phenyl)octahydro-2H-benzo[d]imidazol-2-imine (BTI), as a guest, to ethane-bridged bis(zinc octaethylporphyrin), bis(ZnOEP), as a host, has been studied by means of ultraviolet-visible (UV-Vis) and circular dichroism (CD) absorption spectroscopies, single crystal X-ray diffraction, and computational simulation. The formation of 1:2 host-guest complex was established by X-ray diffraction and UV-Vis titration studies. Two guest BTI molecules are located at the opposite sides of two porphyrin subunits of bis(ZnOEP) host, which is resting in the anti-conformation. The complexation of BTI molecules proceed via coordination of the imine nitrogens to the zinc ions of each porphyrin subunit of the host. Such supramolecular organization of the complex results in a screw arrangement of the two porphyrin subunits, inducing a strong CD signal in the Soret (B) band region. The corresponding DFT computational studies are in a good agreement with the experimental results and prove the presence of 1:2 host-guest complex as the major component in the solution (97.7%), but its optimized geometry differs from that observed in the solid-state. The UV-Vis and CD spectra simulated by using the solution-state geometry and the TD-DFT/ωB97X-D/cc-pVDZ + SMD (CH2Cl2) level of theory reproduced the experimentally obtained UV-Vis and CD spectra and confirmed the difference between the solid-state and solution structures. Moreover, it was shown that CD spectrum is very sensitive to the spatial arrangement of porphyrin subunits.

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Section: Dft Modelling Of the Complexmentioning

confidence: 99%

Supramolecular Chirogenesis in Bis-Porphyrin: Crystallographic Structure and CD Spectra for a Complex with a Chiral Guanidine Derivative

et al. 2021

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“…where is power density of incident light. It is often 100mW/cm -2 under common measure standard (AM 1.5G) [61].…”

Section: Major Indexes and Theoretical Calculationmentioning

confidence: 99%

Engineering flexible dye-sensitized solar cells for portable electronics

Lei

et al. 2019

Solar Energy

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With growing demand for economic, eco-friendly, easy-manufacturing and renewable portable power source, flexible dye-sensitized solar cells (FDSSCs) exhibit a promising potential in the field of portable power sources. However, FDSSCs surfer from low conversion efficiency and poor stability, which hinder their applications. In this work, we have summarized recent development and challenges according to respective functions of their vital components (substrate, semiconductor film, sensitizer, electrolytes and counter electrode) as well as their effects on photoelectric conversion efficiency. Meanwhile, typical fabrication approaches have been analyzed for increasing the incident photon to current efficiency (IPCE). The approaches in rigid dye-sensitized solar cells (DSSCs) for improving performance are also introduced to provide the favorable direction for accelerating FDSSCs' application in field of potable power source.

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“…concluded that the HOMO‐LUMO energy gap increases for both the meso ‐ and β ‐substituents in nickel porphyrins in the following order: CH 3 >Br>CF 3 >NO 2 . Also, in 2018 Hajizadeh et al [75] . showed that replacement of the π‐electron bridge substituents at the meso ‐positions of zinc porphyrin can increase the LUMO energy level.…”

Section: Introductionmentioning

confidence: 99%

Chirogenesis in Zinc Porphyrins: Theoretical Evaluation of Electronic Transitions, Controlling Structural Factors and Axial Ligation

et al. 2021

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In the present work, sixteen different zinc porphyrins (possessing different meso substituents) with and without a chiral guest were modelled using DFT and TD‐DFT approaches in order to understand the influence of various controlling factors on electronic circular dichroism (ECD) spectra. Two major aspects are influenced by these factors: excitation energy of the electronic transitions and their intensity. In the case of excitation energy, the influence increases in the following order: orientation of the peripheral substituents

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Theoretical design of Zn-dithiaporphyrins as sensitizer for dye-sensitized solar cells

Cited by 17 publications

References 79 publications

Supramolecular Chirogenesis in Bis-Porphyrin: Crystallographic Structure and CD Spectra for a Complex with a Chiral Guanidine Derivative

Supramolecular Chirogenesis in Bis-Porphyrin: Crystallographic Structure and CD Spectra for a Complex with a Chiral Guanidine Derivative

Engineering flexible dye-sensitized solar cells for portable electronics

Chirogenesis in Zinc Porphyrins: Theoretical Evaluation of Electronic Transitions, Controlling Structural Factors and Axial Ligation

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