Theoretical Study of Copper Complexes: Molecular Structure, Properties, and Its Application to Solar Cells

Baldenebro-López, Jesús; Flores-Holgúın, Norma; Castorena-González, J.H.; Almaral-Sánchez, Jorge Luis; Glossman‐Mitnik, Daniel

doi:10.1155/2013/613064

Cited by 13 publications

(7 citation statements)

References 33 publications

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“…Additionally, three basis sets LANL2DZ for Ru, double-ζ, and 6-311+G(2d,p) for C, N, S, O, and H elements ,,, were implemented. It has been reported that M06 has appropriate ability to study characteristics of organometallic compounds. ,,, The calculated HOMO–LUMO gap value from M06 functional shows a variation of less than 0.05 eV on average for neutral N719 derivatives. For dianionic derivatives, a variation of 0.06 eV (on average) was obtained when different basis sets were employed (for neutral and derivative complexes).…”

Section: Resultsmentioning

confidence: 99%

“…Compounds N719, N719-2, N719-7, and N719-8 are singlets, while the other molecules are doublets. The absorption spectra of derivatives (neutral and dianionic) have been computed with time-dependent density functional theory (TD-DFT) , using M06/LANL2DZ/6-311+G(2d,p). − Theoretically, the intensity of the band is expressed in terms of the oscillator strengths ( f ).…”

Section: Computational Detailsmentioning

confidence: 99%

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N719 Derivatives for Application in a Dye-Sensitized Solar Cell (DSSC): A Theoretical Study

et al. 2019

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The primary goal of this investigation is to analyze the influence of the chemical modifications on the electronic structures of N719 derivatives for their use in dye-sensitized solar cells (DSSCs), by employing density functional theory. UV−vis spectra indicate that the electronic configurations are essential to study the absorption of solar irradiation and analyze the charge-transport mechanism between the electron-transport layer (ETL), the electrolyte, and the dye. Open-and closed-shell electronic configurations are related to the absorption and the excitation energies of the dye. According to the results reported here, it is possible to say that the best candidates are N719, N719-2, N719-7, and N719-8 (neutral and dianionic). They may be used as useful dye sensitizers due to their band gap and band alignment with the ETL, which contributes to having an effective charge transport during the functioning of the solar device. Another parameter that is reported in this investigation is the light-harvesting efficiency for all studied systems. This could help to improve the performance of the device, since there is an increment in the generation of charge carriers. These results could be useful as a guide for experimental investigations on chemical modifications of these sensitizers.

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Section: Resultsmentioning

confidence: 99%

Section: Computational Detailsmentioning

confidence: 99%

N719 Derivatives for Application in a Dye-Sensitized Solar Cell (DSSC): A Theoretical Study

et al. 2019

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“…The molecular structure and properties of ve Cu(I) complexes with the general formula [CuL 2 ] + (L ¼ bipyridine ligands) proposed as sensitizers in dye-sensitized solar cells have been studied by DFT methods employing the M06 HM-GGA density functional and the LANL2DZ and DZVP basis sets. 85 The characterization of the molecular systems included the calculation of geometric parameters, ultraviolet-visible spectra, electronic excited states, molecular orbitals, and chemical reactivity parameters.…”

Section: 2mentioning

confidence: 99%

DFT/TDDFT insights into the chemistry, biochemistry and photophysics of copper coordination compounds

Tsipis

2014

RSC Adv.

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“…For a complex to be used as a dye, the absorption spectra of the dye should have strong absorption peaks in the ultraviolet-visible (UV-Vis, ca. 350-750 nm) regions of the solar spectrum [20][21][22]. The experimental spectra of complexes 1-9 have a strong absorbance peak between 270-376 nm, with a lower energy LMCT in the 400-600 nm region.…”

Section: Application As Dye To Dsscmentioning

confidence: 98%

UV-Vis Spectroscopy, Electrochemical and DFT Study of Tris(β-diketonato)iron(III) Complexes with Application in DSSC: Role of Aromatic Thienyl Groups

Conradie

2022

Molecules

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A series of tris(β-diketonato)iron(III) complexes, with the β-diketonato ligand bearing different substituent groups, have been synthesized and characterized by Fourier transform infrared (FT-IR), ultraviolet-visible (UV-Vis) and mass spectroscopic methods. The maximum band UV-Vis absorption wavelengths of the tris(β-diketonato)iron(III) complexes were in the range of 270–380 nm. The complexes have very good solubility in various solvents such as chloroform, dichloromethane, ethyl acetate, tetrahydrofurane, dimethylsulphoxide and dimethylformamide. After the syntheses and characterization processes, spectroscopic and electrochemical properties of these tris(β-diketonato)iron(III) complexes were investigated. A density functional theory (DFT) study related to the spectroscopic and electrochemical properties of the tris(β-diketonato)iron(III) complexes was used to investigate the possible application of these complexes as dye sensitizers or redox mediators in dye-sensitized solar cells.

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Theoretical Study of Copper Complexes: Molecular Structure, Properties, and Its Application to Solar Cells

Cited by 13 publications

References 33 publications

N719 Derivatives for Application in a Dye-Sensitized Solar Cell (DSSC): A Theoretical Study

N719 Derivatives for Application in a Dye-Sensitized Solar Cell (DSSC): A Theoretical Study

DFT/TDDFT insights into the chemistry, biochemistry and photophysics of copper coordination compounds

UV-Vis Spectroscopy, Electrochemical and DFT Study of Tris(β-diketonato)iron(III) Complexes with Application in DSSC: Role of Aromatic Thienyl Groups

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