Synthesis, crystal structure, DFT studies and photophysical properties of a copper(I)–triphenylphosphane complex based on trans-(±)-2,4,5-tris(pyridin-2-yl)-2-imidazoline

2017 ◽  
Vol 73 (3) ◽  
pp. 280-286 ◽  
Author(s):  
Alberto Báez-Castro ◽  
Jesús Baldenebro-López ◽  
Laura Ceballos-Mendivil ◽  
Perla P. Román-Bravo ◽  
Herbert Höpfl ◽  
...  
Keyword(s):  
Density Functional ◽  
Photophysical Properties ◽  
Dye Sensitized Solar Cells ◽  
The Novel ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
H Nmr ◽  
Dye Sensitized ◽  
Homo And Lumo ◽  
Sensitized Solar Cells

The possibility of using less expensive and nontoxic metals, such as copper, as substitutes for more expensive heavy metals in the synthesis of new transition-metal complexes to be used as sensitizers in dye-sensitized solar cells (DSSCs) has stimulated research in this field. The novel photoluminescent copper(I) complex bis(triphenylphosphane-κP)[trans-(±)-2,4,5-tris(pyridin-2-yl)-2-imidazoline-κ2 N 2,N 3]copper(I) hexafluorophosphate, [CuI(C18H15N5)(C18H15P)2]PF6, has been successfully synthesized and characterized by IR and 1H NMR spectroscopy, as well as by single-crystal X-ray diffraction and thermogravimetric analysis. The complex showed interesting photophysical properties, which were studied experimentally in solution and in the solid state by UV–Vis and fluorescence spectroscopy. Density functional theory (DFT) calculations with dichloromethane as solvent reproduced reasonably well the HOMO and LUMO orbitals of the title compound.

scholarly journals Theoretical Investigation on Photophysical Properties of Triphenylamine and Coumarin Dyes

Materials ◽  
2020 ◽  
Vol 13 (21) ◽  
pp. 4834
Author(s):  
Xinrui Li ◽  
Peng Song ◽  
Dongpeng Zhao ◽  
Yuanzuo Li
Keyword(s):  
Density Functional ◽  
Photophysical Properties ◽  
Dye Sensitized Solar Cells ◽  
Cooh Group ◽  
Functional Theory ◽  
Dye Sensitized ◽  
Photoelectric Properties ◽  
Donor And Acceptor ◽  
Anchoring Group ◽  
Sensitized Solar Cells

Organic molecules with donor and acceptor configures are widely used in optoelectronic materials. Triphenylamine dyes (TPCTh and TPCRh) are investigated via density functional theory (DFT) and time-dependent DFT. Some microscopic parameters related to light absorption and photoelectric formation are calculated to interpret the experimental performance in dye-sensitized solar cells (DSSCS). Considering that coumarin derivatives (Dye 10 and Dye 11) have good donor and acceptor structures, they also have a COOH group used as an anchoring group to connect with semiconductors. Thus, the two dyes’ photophysical and photoelectric properties are analyzed to estimate the performance and application in DSSCs.

scholarly journals Coplanar Donor-π-Acceptor Dyes Featuring a Furylethynyl Spacer for Dye-Sensitized Solar Cells

Materials ◽  
2019 ◽  
Vol 12 (5) ◽  
pp. 839
Author(s):  
Luis Serrano ◽  
Kwang-Won Park ◽  
Sungwoo Ahn ◽  
Alan Wiles ◽  
Jongin Hong ◽  
...  
Keyword(s):  
Solar Cells ◽  
Dft Calculations ◽  
Density Functional ◽  
Organic Dyes ◽  
Photophysical Properties ◽  
Dye Sensitized Solar Cells ◽  
Functional Theory ◽  
Dye Sensitized ◽  
Sensitized Solar Cells ◽  
Effective Charge Transfer

Coplanar metal-free organic dyes featuring a furylethynyl spacer with different donor residues (MeO-, MeS-, and Me2N-) have been synthesized. Density functional theory (DFT) calculations predicted that the Me2N- residue would facilitate more effective charge transfer from donor to acceptor than the MeO- and MeS- residues. In agreement with DFT calculations, the dye-sensitized solar cells (DSSCs) fabricated with the Me2N- functionalized dye exhibited the best power conversion efficiency (η), 2.88%. Furthermore, the effect of the furan spacer on the photophysical properties and DSSC parameters are discussed in comparison to a previously reported thiophene counterpart.

scholarly journals Theoretical design of porphyrin sensitizers with different acceptors for application in dye-sensitized solar cells

RSC Advances ◽  
2018 ◽  
Vol 8 (35) ◽  
pp. 19804-19810 ◽  
Author(s):  
Xingyi Jin ◽  
Dongyuan Li ◽  
Libo Sun ◽  
Cheng-Long Wang ◽  
Fu-Quan Bai
Keyword(s):  
Density Functional Theory ◽  
Carboxylic Acid ◽  
Density Functional ◽  
Dye Sensitized Solar Cells ◽  
Time Dependent ◽  
Functional Theory ◽  
Dye Sensitized ◽  
Theoretical Design ◽  
Sensitized Solar Cells ◽  
Dependent Density

Using density functional theory (DFT) and time-dependent density functional theory (TDDFT) methods, three porphyrin dyes with different acceptors, such as carboxylic acid, cyanoacrylic acid, and 2-cyano-N-hydroxyacrylamide, have been designed.

scholarly journals Enhancing the Light Harvesting Efficiency, Open Circuit Voltage And Stability of Molybdenum Doped (Zno)6 Nanocluster in Dye-Sensitized Solar Cells: A DFT Study

2018 ◽  
Vol 34 (5) ◽  
pp. 2292-2304
Author(s):  
S. Dheivamalar ◽  
K. Bansura banu
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Open Circuit Voltage ◽  
Dye Sensitized Solar Cells ◽  
Open Circuit ◽  
Functional Theory ◽  
Dye Sensitized ◽  
Harvesting Efficiency ◽  
Light Harvesting Efficiency ◽  
Sensitized Solar Cells

In this study, the electronic and structural properties of drum structured Mo-doped Zn6O6 (MoZn5O6) cluster as the π conjugated bridging in the dye-sensitized solar cells (DSSC) were compared with its pristine form by density functional theory (DFT) calculations under Gaussian 09 Program. The frontier molecular orbital study was explored to determine the charge transport characteristics of donor-acceptor moieties over the entire visible range and the electron injection from the valence band (LUMO) orbital to the conduction band (HOMO) orbital of MoZn5O6. The energy gap (Eg), binding energy (EB), global reactivity descriptors, thermodynamic parameters and the dipole moment were also calculated for MoZn5O6 and compared with Zn6O6. The density of states (DOS) of MoZn5O6 material was investigated to demonstrate the importance of d orbital of Mo atom in hybridization. To examine the charge distribution, Mulliken atomic charge distribution and molecular electrostatic potential (MEP) were analyzed. A spectroscopic study was included for the better perception of the interaction of Mo with Zn6O6 cluster. The increased value of the first-order hyperpolarizability of MoZn5O6 from its pure clustermanifests the MoZn5O6 is a better candidate with the superior nonlinear optical property. The analysis of UV-Vis spectra through the time-dependent density functional theory (TD-DFT) discovers that the MoZn5O6 has larger light harvesting efficiency (LHE) which influences the higher photon to current conversion efficiency. As a result, the valence band (LUMO) of MoZn5O6 is intense than the conduction band (HOMO) of MoZn5O6 making an increase in the open circuit voltage (VOC) and hence it confirms that the MoZn5O6 material can be a used in photovoltaic applications.

scholarly journals Towards Rational Designing of Efficient Sensitizers Based on Thiophene and Infrared Dyes for Dye-Sensitized Solar Cells

2014 ◽  
Vol 2014 ◽  
pp. 1-6 ◽  
Author(s):  
Ahmad Irfan ◽  
Abdullah G. Al-Sehemi ◽  
Shabbir Muhammad
Keyword(s):  
Density Functional Theory ◽  
Solar Cells ◽  
Molecular Orbital ◽  
Density Functional ◽  
Energy Gap ◽  
Dye Sensitized Solar Cells ◽  
Functional Theory ◽  
Dye Sensitized ◽  
Orbital Energies ◽  
Sensitized Solar Cells

Geometries, electronic properties, and absorption spectra of the dyes which are a combination of thiophene based dye (THPD) and IR dyes (covering IR region; TIRBD1-TIRBD3) were performed using density functional theory (DFT) and time dependent density functional theory (TD-DFT), respectively. Different electron donating groups, electron withdrawing groups, and IR dyes have been substituted on THPD to enhance the efficiency. The bond lengths of new designed dyes are almost the same. The lowest unoccupied molecular orbital energies of designed dyes are above the conduction band of TiO2 and the highest occupied molecular orbital energies are below the redox couple revealing that TIRBD1-TIRBD3 would be better sensitizers for dye-sensitized solar cells. The broad spectra and low energy gap also showed that designed materials would be efficient sensitizers.

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