scholarly journals New 3-Ethynylaryl Coumarin-Based Dyes for DSSC Applications: Synthesis, Spectroscopic Properties, and Theoretical Calculations

Molecules ◽  
2021 ◽  
Vol 26 (10) ◽  
pp. 2934
Author(s):  
João Sarrato ◽  
Ana Lucia Pinto ◽  
Gabriela Malta ◽  
Eva H. Röck ◽  
João Pina ◽  
...  
Keyword(s):  
Density Functional ◽  
Theoretical Calculations ◽  
Photovoltaic Performance ◽  
Dye Sensitized Solar Cells ◽  
Emission Spectra ◽  
Spectroscopic Characterization ◽  
Spectroscopic Properties ◽  
Sonogashira Reaction ◽  
Substitution Pattern ◽  
Donor Ability

A set of 3-ethynylaryl coumarin dyes with mono, bithiophenes and the fused variant, thieno [3,2-b] thiophene, as well as an alkylated benzotriazole unit were prepared and tested for dye-sensitized solar cells (DSSCs). For comparison purposes, the variation of the substitution pattern at the coumarin unit was analyzed with the natural product 6,7-dihydroxycoumarin (Esculetin) as well as 5,7-dihydroxycomarin in the case of the bithiophene dye. Crucial steps for extension of the conjugated system involved Sonogashira reaction yielding highly fluorescent molecules. Spectroscopic characterization showed that the extension of conjugation via the alkynyl bridge resulted in a strong red-shift of absorption and emission spectra (in solution) of approximately 73–79 nm and 52–89 nm, respectively, relative to 6,7-dimethoxy-4-methylcoumarin (labs = 341 nm and lem = 410 nm). Theoretical density functional theory (DFT) calculations show that the Lowest Unoccupied Molecular Orbital (LUMO) is mostly centered in the cyanoacrylic anchor unit, corroborating the high intramolecular charge transfer (ICT) character of the electronic transition. Photovoltaic performance evaluation reveals that the thieno [3,2-b] thiophene unit present in dye 8 leads to the best sensitizer of the set, with a conversion efficiency (η = 2.00%), best VOC (367 mV) and second best Jsc (9.28 mA·cm−2), surpassed only by dye 9b (Jsc = 10.19 mA·cm−2). This high photocurrent value can be attributed to increased donor ability of the 5,7-dimethoxy unit when compared to the 6,7 equivalent (9b).

scholarly journals In Depth Analysis of Photovoltaic Performance of Chlorophyll Derivative-Based “All Solid-State” Dye-Sensitized Solar Cells

Molecules ◽  
2020 ◽  
Vol 25 (1) ◽  
pp. 198 ◽  
Author(s):  
Michèle Chevrier ◽  
Alberto Fattori ◽  
Laurent Lasser ◽  
Clément Kotras ◽  
Clémence Rose ◽  
...  
Keyword(s):  
Solar Cells ◽  
Solid State ◽  
Density Functional ◽  
Photovoltaic Performance ◽  
Dye Sensitized Solar Cells ◽  
Hole Transport ◽  
Tio2 Electrode ◽  
Dye Sensitized ◽  
Depth Analysis ◽  
Sensitized Solar Cells

Chlorophyll a derivatives were integrated in “all solid-state” dye sensitized solar cells (DSSCs) with a mesoporous TiO2 electrode and 2′,2′,7,7′-tetrakis[N,N-di(4-methoxyphenyl)amino]-9,9′-spirobifluorene as the hole-transport material. Despite modest power conversion efficiencies (PCEs) between 0.26% and 0.55% achieved for these chlorin dyes, a systematic investigation was carried out in order to elucidate their main limitations. To provide a comprehensive understanding of the parameters (structure, nature of the anchoring group, adsorption …) and their relationship with the PCEs, density functional theory (DFT) calculations, optical and photovoltaic studies and electron paramagnetic resonance analysis exploiting the 4-carboxy-TEMPO spin probe were combined. The recombination kinetics, the frontier molecular orbitals of these DSSCs and the adsorption efficiency onto the TiO2 surface were found to be the key parameters that govern their photovoltaic response.

Novel Ball-Type Dioxy-O-carborane Bridged Cobaltphthalocyanine: Synthesis, DFT Studies and Characterization for Dye-Sensitized Solar Cells as Photosensitizers

2018 ◽  
Author(s):  
Sevil ŞENER
Keyword(s):  
Solar Cells ◽  
Density Functional ◽  
Short Circuit ◽  
Photovoltaic Performance ◽  
Dye Sensitized Solar Cells ◽  
Performance Parameters ◽  
Visible Absorption ◽  
Dye Sensitized ◽  
Sensitization Time ◽  
Sensitized Solar Cells

The synthesis and spectroscopic characterization of an innovative ball-type cobalt (II)  metallophthalocyanine 4, bridged by four 1,2-bis(2-hydroxymethyl)-O-carborane (HMOC) 1 units has been achieved. The structure of 4 was characterized via elemental analysis, UV–visible absorption spectroscopy, FT-IR spectroscopy, and MALDI-TOF mass spectrometry. The photovoltaic performance of the newly synthesized compound in dye-sensitized solar cells was investigated. In order to clarify the effect of dye-sensitization time on photovoltaic performance parameters, the sensitization time was varied from 12 to 60 h and the performance parameters were investigated. It was found that sensitization time had a strong effect on the main performance parameters. The best photovoltaic performance was achieved after sensitization for 36 h (short circuit current density, 6.41 mA cm−2; overall conversion efficiency, 3.42%). Geometry optimization of the molecule was performed using density functional theory and shows a peripheral structure.

Effect of Photoanodes on the Performance of Dye-Sensitized Solar Cells

2020 ◽  
Vol 15 (3) ◽  
pp. 62-68
Author(s):  
Suman Chatterjee ◽  
Indra Bahadur Karki
Keyword(s):  
Density Functional ◽  
Breakdown Strength ◽  
Photovoltaic Performance ◽  
Dye Sensitized Solar Cells ◽  
Wide Band ◽  
Electrical Energy ◽  
Vital Role ◽  
Wide Band Gap ◽  
Dye Sensitized ◽  
Device Properties

Dye sensitized Solar cell (DSSC) is a photo-electrochemical system which converts solar energy into electrical energy. In the present era DSSCs takes so much attention because of their considerably high efficiencies at a comparably low production cost. The nanostructured electrode plays a vital role in device properties. Originally, the nanostructured TiO2 were widely used as DSSC electrodes. Further, nanostructured ZnO has shown a great deal of research interest as the electrode material in DSSCs due to some of its fascinating properties. Compared to other semiconductors, it has unique properties such as large exciton binding energy, wide band gap, high breakdown strength, cohesion and exciton stability. In this paper, the construction and electron transport mechanism of DSSCs devices are described and a comparison of performances of DSSCs fabricated with ZnO or TiO2 photo electrodes was made in terms of its device parameters. This is further correlated with the band structure & density of states (DOS) of ZnO and TiO2 using Density functional theory (DFT) and finally the photovoltaic performance of ZnO and TiO2 based DSSCs was discussed to elucidate the differences.

scholarly journals Computational studies of Ni(II) photosensitizers complexes containing 1,1′-bis(diphenylphosphino)ferrocene and dithio ligands

2020 ◽  
Vol 98 (4) ◽  
pp. 194-203 ◽  
Author(s):  
Sefia Brahim ◽  
Houari Brahim ◽  
Stéphane Humbel ◽  
Ali Rahmouni
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Dye Sensitized Solar Cells ◽  
Substituent Effects ◽  
Spectroscopic Properties ◽  
Basis Sets ◽  
Functional Theory ◽  
Square Planar ◽  
Td Dft ◽  
Sensitized Solar Cells

Detailed theoretical studies of Ni(II) complexes in a distorted square planar form and containing dithio and (P, P) chelating ligands were performed. These Ni(II) complexes are investigated for their use in dye-sensitized solar cells (DSSC). Structures and UV–vis spectra are calculated at density functional theory (DFT) and time-dependent density functional theory (TD-DFT) theories using B3LYP and CAM-B3LYP functionals and 6-31G(d,p) and 6-31G+(d) basis sets. Geometry optimizations result in excellent agreement with the experimental results. Moreover, the analysis of the frontier molecular orbitals (FMOs) allowed a detailed assignment and a clear analysis of the electronic transitions. The TD-DFT calculations reproduce the main spectroscopic properties observed and substituent effects. The results reveal that all absorption spectra are characterized by mixed character mainly dominated by metal to ligand and ligand to ligand charge transfers (MLCT and LLCT). We unveil how the substituent variations affect the DSSCs features of the complexes.

scholarly journals Ball-Type Dioxy-o-Carborane Bridged Cobaltphthalocyanine: Synthesis, Characterization and DFT Studies For Dye-Sensitized Solar Cells as Photosensitizer

2020 ◽  
Vol 26 (1) ◽  
pp. 37-45
Author(s):  
Sevil Şener
Keyword(s):  
Solar Cells ◽  
Density Functional ◽  
Short Circuit ◽  
Photovoltaic Performance ◽  
Dye Sensitized Solar Cells ◽  
Short Circuit Current ◽  
Performance Parameters ◽  
Dye Sensitized ◽  
Sensitization Time ◽  
Sensitized Solar Cells

AbstractThe synthesis and spectroscopic characterization of an innovative ball-type cobalt metallophthalocyanine 4, bridged by four 1,2-bis(2-hydroxymethyl)-O-carborane (HMOC) 1 units, has been achieved. The synthesized compound 4 was characterized structurally and electronically using elemental analysis, UV-Vis absorption spectroscopy, FT-IR spectroscopy, MALDI-TOF mass spectrometry, EPR spectroscopy and magnetic susceptibility. The photovoltaic performance of the newly synthesized compound in dye-sensitized solar cells was investigated. In order to clarify the effect of dye-sensitization time on photovoltaic performance parameters, the sensitization time was varied from 12 to 60 h and the performance parameters were investigated. It was found that sensitization time had a strong effect on the main performance parameters. The best photovoltaic performance was achieved after sensitization for 36 h (short circuit current density, 5.41 mA cm−2; overall conversion efficiency, 3.42%). Computational UV-Vis absorption spectra of the molecule was calculated using time dependent density functional theory and was found consistent with measured UV-Vis spectra.

scholarly journals Optical Absorption and Electron Injection of 4-(Cyanomethyl)benzoic Acid Based Dyes: A DFT Study

2015 ◽  
Vol 2015 ◽  
pp. 1-9 ◽  
Author(s):  
Yuehua Zhang ◽  
Penghui Ren ◽  
Yuanzuo Li ◽  
Runzhou Su ◽  
Meiyu Zhao
Keyword(s):  
Density Functional Theory ◽  
Benzoic Acid ◽  
Density Functional ◽  
Photovoltaic Performance ◽  
Dye Sensitized Solar Cells ◽  
Electron Injection ◽  
Oxidation Potential ◽  
Conduction Band Edge ◽  
Functional Theory ◽  
Sensitized Solar Cells

Density functional theory (DFT) and time-dependent density functional theory (TDDFT) calculations were carried out to study the ground state geometries, electronic structures, and absorption spectra of 4-(cyanomethyl)benzoic acid based dyes (AG1 and AG2) used for dye-sensitized solar cells (DSSCs). The excited states properties and the thermodynamical parameters of electron injection were studied. The results showed that (a) two dyes have uncoplanar structures along the donor unit and conjugated bridge space, (b) two sensitizers exhibited intense absorption in the UV-Vis region, and (c) the excited state oxidation potential was higher than the conduction band edge of TiO2photoanode. As a result, a solar cell based on the 4-(cyanomethyl)benzoic acid based dyes exhibited well photovoltaic performance. Furthermore, nine dyes were designed on the basis of AG1 and AG2 to improve optical response and electron injection.

Theoretical Studies on the Structure and Spectroscopic Properties of 2,4-D (2,4-Diclorofenoxiacetic Acid)

2012 ◽  
Vol 2 (1) ◽  
pp. 1-11
Author(s):  
María G. Andino ◽  
Mariela I. Profeta ◽  
Jorge M. Romero ◽  
Nelly L. Jorge ◽  
Eduardo A. Castro
Keyword(s):  
Density Functional ◽  
Theoretical Calculations ◽  
Spectroscopic Properties ◽  
Uv Spectra ◽  
Basis Set ◽  
Basis Sets ◽  
Electronic Effects ◽  
B3lyp Method ◽  
Molecular Stability ◽  
2,4 Dichlorophenoxyacetic Acid

The 2,4-dichlorophenoxyacetic acid (2,4-D) is applied to and recovered from the leaf surfaces of garden bean and corn plants. This paper examines the theoretical study of the 2,4-D IR and UV spectra as well as the determination of its optimized molecular structure. Theoretical calculations are performed at the density functional theory (DFT) levels. The different structural and electronic effects determining the molecular stability of the conformers are discussed in a comparative fashion. The optimized geometry was calculated via the B3LYP method with 6-311G(d,p) and 6-311++G(d,p) basis sets and the FT-IR spectra was calculated by the density functional B3LYP method with the 6-311++G(d,p) basis set. The scaled theoretical wavenumbers show good agreement with the experimental values. A detailed interpretation of the infrared spectra of 2,4-D is reported.

Theoretical Study on Electronic Structures and Spectroscopic Properties of Indene-C60 Monoadduct (ICMA)

2012 ◽  
Vol 535-537 ◽  
pp. 1287-1290
Author(s):  
Zhan Chun Xu ◽  
Hong Sen Zhang ◽  
Zhe Li ◽  
Xue Shun Yang ◽  
Gang Zhang
Keyword(s):  
Solar Cells ◽  
Electronic Structures ◽  
High Performance ◽  
Density Functional ◽  
Polymer Solar Cells ◽  
Carbon Number ◽  
Photovoltaic Performance ◽  
Acid Methyl Ester ◽  
Spectroscopic Properties ◽  
Frontier Molecular Orbital

ICMA and its derivatives, high performance acceptor of polymer solar cells, have received most attention in experimental and theoretical studies. In this work, we calculated electronic structures and spectroscopic properties of the ICMA by density functional theory (DFT) using B3LYP method. The geometrical structure data show that indene has little influence on C60. In comparison with [6,6]-phenyl C61-butyric acid methyl ester (PCBM), It was proved theoretically that ICMA possesses a better photovoltaic performance and higher LUMO energy level. ICMA and its derivatives could be a promising new acceptor which further improve the power conversion efficiency of the high performance polymer solar cells. The research indicates that the frontier molecular orbital are mainly localized on the C60 sphere, which shows carbon number of cage is an important factor leading to the change of optical and electrical properties. The present study provides theoretical supporting for further application of the ICMA and its derivatives in molecular design and structure-activity relationships research.

Insight into the effects of the anchoring groups on the photovoltaic performance of unsymmetrical phthalocyanine based dye-sensitized solar cells

2021 ◽  
Author(s):  
Gülenay Tunç ◽  
Michael Zambrano-Angulo ◽  
Barış Seçkin Arslan ◽  
Emre Güzel ◽  
Mehmet Nebioğlu ◽  
...  
Keyword(s):  
Solar Cells ◽  
Theoretical Calculations ◽  
Photovoltaic Performance ◽  
Dye Sensitized Solar Cells ◽  
Dye Sensitized ◽  
Zinc Phthalocyanines ◽  
Anchoring Groups ◽  
Sensitized Solar Cells ◽  
Insight Into

In this paper, the synthesis, characterization and theoretical calculations of newly synthesized asymmetric zinc phthalocyanines were reported to investigate the influence of different carboxyl anchoring groups on the performance of DSSCs.

Spectroscopic investigations and theoretical calculations of DABCO induced xanthene bridged self-assembled zinc(II) porphyrin dimer

2016 ◽  
Vol 20 (05) ◽  
pp. 647-655 ◽  
Author(s):  
Li Xu ◽  
Tingting Huang ◽  
Xu Liang ◽  
John Mack ◽  
Jessica Harris ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Density Functional ◽  
Theoretical Calculations ◽  
Geometry Optimization ◽  
Spectroscopic Properties ◽  
Td Dft ◽  
Depth Study ◽  
Self Assembled ◽  
Porphyrin Dimer ◽  
Porphyrin Rings

An in-depth study of the electronic structure of a 1,4-diazabicyclo[2.2.2]octane (DABCO) induced molecular self-assembled xanthene-bridged and amide-bonded porphyrin dimer is reported. Density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations are used to identify trends in the optical spectroscopic properties. B3LYP geometry optimization predicts the formation of an almost perfectly eclipsed structure with respect to the two porphyrin rings with the analogous pyrrole nitrogens separated by 7.7–8.1 Å. The observed distinctive derivative-shaped band morphology of the pseudo-Faraday-A[Formula: see text] terms in the MCD spectra has been used to identify the main electronic Q and B-bands and to validate the TD-DFT calculations. The absence of a discernible splitting of the redox steps or a quenching of the fluorescence demonstrates that there is no significant exciton coupling between the two porphyrin rings.

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