Theoretical Investigation of Structural and Electronic Properties of Ruthenium Azopyridine Complexes Dyes for Photovoltaic Applications by Using DFT and TD-DFT Methods

@article{Nguessan2018TheoreticalIO,
  title={Theoretical Investigation of Structural and Electronic Properties of Ruthenium Azopyridine Complexes Dyes for Photovoltaic Applications by Using DFT and TD-DFT Methods},
  author={Nobel Kouakou N’guessan and Kafoumba Bamba and Ouattara Wawohinlin Patrice and Nahoss{\'e} Ziao},
  journal={European Scientific Journal, ESJ},
  year={2018},
  volume={14},
  pages={424}
}
In this work, a series of ruthenium azopyridine complexes was studied theoretically as a sensitizer in Dye Sensitized Solar Cells (DSSCs) using density functional theory (DFT) and time-dependent DFT (TD-DFT). These dyes derive from ruthenium azopyridine complex RuCl2(Azpy)2 considered as the reference by grafting an anchoring group (-COOH). Hens, 4-Hmazpy, 5-Hmazpy and O-Hazpy ligands as well as Azpy were studied. For the four ligands, 20 isomers expected are studied. In order to explore their… Expand

References

SHOWING 1-10 OF 49 REFERENCES
DFT/TD-DFT study of ruthenium bipyridyl-based dyes with a chalcogen donor (X = S, Se, Te), for application as dye-sensitized solar cells
Abstract In the present work, the structural and electronic properties of the derivatives of ruthenium-based dyes designed for use as sensitizers in DSSCs were studied using DFT and TD-DFT methods.Expand
Theoretical studies of electronic structure and photophysical properties of a series of indoline dyes with triphenylamine ligand
To design efficient organic sensitizer, a series of D-π-A indoline dyes with different donor parts have been investigated by density functional theory (DFT) and time-dependent DFT (TD-DFT) approach.Expand
Understanding the Electronic Structures and Absorption Properties of Porphyrin Sensitizers YD2 and YD2-o-C8 for Dye-Sensitized Solar Cells
TLDR
The analysis of excited states properties and the free energy changes for electron injection support that the better performance of YD2-o-C8 in DSSCs result from the more excited states with ECTE character and the larger absolute value of free energy change for electron injections. Expand
Theoretical characterization of highly efficient porphyrazin dye sensitized solar cells
Density functional theory (DFT) and time-dependent DFT (TD-DFT) methodologies have been applied in an attempt to improve the performance of the dye YD2-o-C8 which is characterized by 11.9–12.7 %Expand
NBO Population Analysis and Electronic Calculation of Four Azopyridine Ruthenium Complexes by DFT Method
The molecular structure, the Natural Bond orbital (NBO) and the Time Dependent-DFT of both isomers cis or γ-Cl and trans or δ-Cl of RuCl2(L)2, where L stands respectively for 2-phenylazopyridineExpand
Enhanced Efficiency of Organic Dye-Sensitized Solar Cells: Triphenylamine Derivatives
A general TDDFT procedure has been set up that accurately evaluates the UV/vis absorption spectra of a series of new conjugated metal-free organic dyes based on the triphenylamine (TPA) moiety, whichExpand
Acene-modified triphenylamine dyes for dye-sensitized solar cells: a computational study.
TLDR
TPA-AC3 with an anthracene moiety is expected to be a promising dye with desirable energetic and spectroscopic parameters in the DSSC field, which is consistent with recent experimental work. Expand
DFT and TDDFT study on organic dye sensitizers D5, DST and DSS for solar cells
Abstract The geometries, electronic structures, polarizabilities and hyperpolarizabilities, and UV–vis spectra of organic dye sensitizers D5, DST and DSS were studied by using density functionalExpand
Theoretical studies on spectroscopic properties of ruthenium sensitizers absorbed to TiO2 film surface with connection mode for DSSC
Abstract Electron injection from a photoexcited chromophore into the surface of mesoscopic semiconductor TiO 2 nanoparticles is one of the key electron transfer processes for DSSC. A reasonable andExpand
Investigation of Sensitizer Adsorption and the Influence of Protons on Current and Voltage of a Dye-Sensitized Nanocrystalline TiO2 Solar Cell
FTIR spectra of [Ru(dcbpyH2)2(NCS)2] (N3), (Bu4N)2[Ru(dcbpyH)2(NCS)2] (N719), and (Bu4N)4[Ru(dcbpy)2(NCS)2] (N712) complexes measured as solid samples in photoacoustic mode display fine resolution ofExpand
...
1
2
3
4
5
...