A Theoretical Study on Photosensitizers of Solar-Energy Cell: Transition Metal Carboxyphthalocyanine Complexes

2011 ◽  
Vol 415-417 ◽  
pp. 1287-1290
Author(s):  
Li Chun Xuan ◽  
Yuan Ru Guo ◽  
Qing Jiang Pan
Keyword(s):  
Transition Metal ◽  
Density Functional ◽  
Red Light ◽  
Dye Sensitized Solar Cells ◽  
Basis Sets ◽  
Excitation Energies ◽  
Light Region ◽  
Td Dft ◽  
Zinc Cadmium ◽  
Sensitized Solar Cells

Transition metal phthalocyanine complexes have been applied in the dye-sensitized solar cells (DSSCs), owing to their high absorbance coefficient in red-light region, good thermodynamic stability and facile synthesis. Structures of carboxyphthalocyanine complexes containing zinc, cadmium and mercury were optimized using the B3LYP functional. The M-N distances (M = Zn, Cd and Hg) were calculated to be 2.03, 2.12 and 2.16 Å, respectively. On the basis of these geometries, the electronic spectra in ethanol were predicted at the time-dependent density functional theory (TD-DFT) level. It was shown that the variation of Zn→Cd→Hg changes the transition nature of lower-energy absorption, but slightly affects the excitation energies. In addition, the effects of basis sets (Lan2DZ and SDD), solvent-effect models (PCM and CPCM) and solvents (ethanol and methanol) on absorption spectra were discussed in detail.

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.

How do transition-metal-substituted POMs modify the photoanode of dye-sensitized solar cells? A DFT study

2019 ◽  
Vol 6 (4) ◽  
pp. 969-974 ◽  
Author(s):  
Yu Gao ◽  
Li-Kai Yan ◽  
Wei Guan ◽  
Zhong-Min Su
Keyword(s):  
Transition Metal ◽  
Electronic Structures ◽  
Density Functional ◽  
Dye Sensitized Solar Cells ◽  
Dft Methods ◽  
Functional Theory ◽  
Dye Sensitized ◽  
The Density Functional Theory ◽  
Td Dft ◽  
Sensitized Solar Cells

Herein, the electronic structures and absorption spectra of a series of transition-metal-substituted polyoxometalates (TMSPs) were systematically investigated to screen promising candidates for the POM/TiO2 nanocomposite film used in DSSCs using the density functional theory (DFT) and time-dependent DFT (TD-DFT) methods.

scholarly journals ABSORPTION OF SOME SMALL SILVER CLUSTERS: DFT AND CASPT2 CALCULATIONS

2018 ◽  
Vol 55 (6A) ◽  
pp. 72
Author(s):  
Ngo Tuan Cuong
Keyword(s):  
Absorption Spectra ◽  
Density Functional ◽  
Noble Gas ◽  
Silver Cluster ◽  
Dft Method ◽  
Basis Sets ◽  
Silver Clusters ◽  
Excitation Energies ◽  
Complete Active Space ◽  
Td Dft

Two quantum chemical methods which are the time-dependent density functional theory (TD-DFT) and the complete active space CASPT2/CASSCF have been used in modeling absorption spectra of silver clusters Agn (n = 2, 3, 4, 6, 8). There is an overall good agreement between TD-DFT and CASPT2 results for transition energies. The absorption spectra of the Agn clusters examined can reasonably be simulated using the excitation energies obtained by either TD-DFT or CASPT2 method.  The main result emerged from this calculation is that the TD-DFT method is suitable for treatment of excited states of Ag clusters. The choice of specific functionals and basis sets to be used in some cases induces important effects on the calculated spectra. It is also noteworthy to mention that for some clusters, the neutral Ag6 for instance, the effect of noble gas environment is significant, while for some others such as the neutral Ag8, it is not. Therefore, carrying out TD-DFT calculations to reproduce and to assign a given structure to an experimental absorption spectrum of a silver cluster, it is not only to select suitable functionals but also to take enough effects of environments into account. 

scholarly journals A Theoretical Investigation of Decorated Novel Triazoles as DSSCs in PV Devices

2021 ◽  
Author(s):  
Louis-Charl Cloete Coetzee ◽  
Adedapo Adeyinka ◽  
Nomampondo Magwa
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Dye Sensitized Solar Cells ◽  
Fluorescence Emission ◽  
Photovoltaic Properties ◽  
Functional Theory ◽  
Dye Sensitized ◽  
Td Dft ◽  
Photovoltaic Applications ◽  
Sensitized Solar Cells

Abstract Some novel metal-free 1,2,4-triazole compounds A1-A8, based on the 3,5-bis(2-hydroxyphenyl)-1,2,4-triazole derivatives were examined for Photovoltaic properties using density functional theory (DFT) and time dependent density functional theory (TD-DFT) calculations for the use of dye sensitized solar cells (DSSCs). Through deductive logic, the fluorescence emission (Φf) and charge collection (ηc) efficiencies of these compounds as dyes were obtained and used to determine each dye’s incident conversion efficiency (IPCE). Furthermore, these parameters were also employed to assess the dye’s potential for photovoltaic technology. However, this technique is more suitable to predict the suitability of the dye for photovoltaic applications, and cannot measure the efficiency of DSSCs

POM-based dyes featuring rigidified bithiophene π linkers: potential high-efficiency dyes for dye-sensitized solar cells

2020 ◽  
Vol 44 (21) ◽  
pp. 8996-9003
Author(s):  
Yu Gao ◽  
Wei Guan ◽  
Li-Kai Yan ◽  
Yan-Hong Xu
Keyword(s):  
Solar Cells ◽  
Density Functional ◽  
High Efficiency ◽  
Dye Sensitized Solar Cells ◽  
Functional Theory ◽  
Dye Sensitized ◽  
Acceptor Group ◽  
Td Dft ◽  
C And N ◽  
Sensitized Solar Cells

A series of POM-based dyes with a triphenylamine electron donor group, cyanoacrylic acid electron acceptor group and different π linkers of thiophene derivatives were systematically investigated to analyze the influence of a rigidified bithiophene with fastening atoms (C and N) on the performance of dye-sensitized solar cells (DSSCs) based on density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations.

Computing UV–vis spectra of 1-bromo-1-propene: a comparison of model core potential and all-electron basis sets

2017 ◽  
Vol 95 (5) ◽  
pp. 627-631 ◽  
Author(s):  
Meagan Oakley ◽  
Mariusz Klobukowski
Keyword(s):  
Excited States ◽  
Density Functional ◽  
Vacuum Ultraviolet ◽  
Heavy Atom ◽  
Basis Sets ◽  
Excitation Energies ◽  
Core Potential ◽  
Td Dft ◽  
Low Energies ◽  
Potential Basis

Vacuum ultraviolet (VUV) spectroscopy can be used to identify different isomers in complicated mixtures of many molecules. In this work, calculated VUV spectra are compared with spectra of experimental mixtures to benchmark appropriate computational methods. Because the benchmark molecule, 1-bromo-1-propene, contains a heavy atom, both all-electron and model core potential basis sets were investigated. Time-dependent density functional theory (TD-DFT) can accurately compute electronic excited states at low-energy excitations and was cross-checked at higher energies against results from the symmetry adapted cluster–configuration interaction (SAC–CI) method. TD-DFT was determined to be satisfactory at low energies; however, excitation energies can deviate by 0.5 eV at high energies. TD-DFT with both all-electron and model core potential basis sets produced satisfactory excitation energies for the lower excited states. This method is also satisfactory at predicting spectra produced experimentally, including a mixture of isomers (cis- and trans-1-bromo-1-propene), with the exception of underestimating oscillator strength.

Computational study on zinc porphyrin analogs for use in dye-sensitized solar cells

2014 ◽  
Vol 18 (05) ◽  
pp. 406-415 ◽  
Author(s):  
Hong-Qiang Xia ◽  
Jie Chen ◽  
Fu-Quan Bai ◽  
Hong-Xing Zhang
Keyword(s):  
Absorption Spectra ◽  
Density Functional ◽  
Computational Study ◽  
Dye Sensitized Solar Cells ◽  
Absorption Enhancement ◽  
Zinc Porphyrin ◽  
The Density Functional Theory ◽  
Td Dft ◽  
Sensitized Solar Cells ◽  
Porphyrin Analogs

The density functional theory (DFT) and time-dependent DFT (TD-DFT) approaches have been applied to obtain the optimized geometries, electronic structures, molecular orbitals and absorption spectra of a series of meso-substituted zinc porphyrin analogs with phenyl and thiophene groups as the π bridging unit and cyanoacrylic acid as the acceptor unit. The results showed that the introduction of thiophene group increases the orbital splitting and changes the absorption spectra properties significantly. It is indicated that when there is only one thiophene group included in the π bridge, the oscillator strength of B absorption band is much stronger. The increasing length of thiophene chain just changes the scope of specific absorption enhancement. The effect of attaching an additional electron-donating group diphenylamine instead of phenyl to the porphyrin core also has been shown. It is found that the diphenylamine group reduces the band gap, and leads to facile intramolecular charge transfer from diphenylamine and porphyrin ring unit to acceptor unit. These kinds of zinc porphyrin analogs have the LUMO energy close to the conduction band of TiO 2 and more red-shifted absorption spectrum compared with phenyl substituted analogs.

scholarly journals Quantum Chemical Investigation on D-π-A Based Phenothiazine Organic Chromophores with Spacer and Electron Acceptor Effect for DSSCs

2021 ◽  
Author(s):  
Anbarasan Ponnusamy Munusamy ◽  
Arunkumar Ammasi ◽  
Shanavas Shajahan ◽  
Tansir Ahamad
Keyword(s):  
Electron Acceptor ◽  
Density Functional ◽  
Organic Dyes ◽  
Dye Sensitized Solar Cells ◽  
Functional Theory ◽  
Organic Chromophores ◽  
Efficient Performance ◽  
The Density Functional Theory ◽  
Td Dft ◽  
Sensitized Solar Cells

Abstract In this work, the newly designed phenothiazine based organic dye (PT-BTBA, PT-EBTBA and PT-EBTEBA) derivatives were screened and investigated for dye-sensitized solar cells (DSSCs) application. The literature dye of SB covers the electron-donor (D) in phenothiazine and cyanoacrylic acid in electron-acceptor (A) based on D-A structure. In order to improving the π-conjugation and acceptor effects on the SB dye were investigated. The effect of D-π-A designed dyes on the optical absorption spectra and photovoltaic (PV) parameters were implemented by the density functional theory (DFT) and time‐dependent DFT (TD-DFT) calculations. Also, the hybrid functionals were initially evaluated to establish an accurate methodology for calculating the first-singlet absorption peak of SB dye. Consequently, TD-CAM-B3LYP functional and 6-311++G(d,p) theory were well match with the literature data. According to this result, phenothiazine-4-((7-ethynylbenzo[c][1,2,5]thiadiazol-4-yl)ethynyl)benzoic acid (PT-EBTEBA) dye has the strong group for more red-shifted and successfully electron inject into TiO2 surface. It is expected to provide some theoretical guidance on designing photosensitive with new metal-free organic dyes for use in DSSCs yielding highly efficient performance.

Theoretical screening of promising donor and π-linker groups for POM-based Zn–porphyrin dyes in dye-sensitized solar cells

2019 ◽  
Vol 21 (7) ◽  
pp. 3822-3831 ◽  
Author(s):  
Yu Gao ◽  
Wei Guan ◽  
Likai Yan ◽  
Yanhong Xu
Keyword(s):  
Density Functional Theory ◽  
Solar Cells ◽  
Dft Calculations ◽  
Density Functional ◽  
Dye Sensitized Solar Cells ◽  
Time Dependent ◽  
Functional Theory ◽  
Dye Sensitized ◽  
Td Dft ◽  
Sensitized Solar Cells

A series of Zn–porphyrin dyes with different donor and π-linker groups based on the dye SM315 were systematically investigated to screen highly efficient candidates based on density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations.

scholarly journals TD-DFT Investigations on Optoelectronic Properties of Fluorescein Dye Derivatives in Dye-Sensitized Solar Cells (DSSCs)

2019 ◽  
Vol 2019 ◽  
pp. 1-8 ◽  
Author(s):  
Juma Mzume Juma ◽  
Said Ali H. Vuai ◽  
N. Surendra Babu
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Energy Gap ◽  
Dye Sensitized Solar Cells ◽  
Functional Theory ◽  
Dye Sensitized ◽  
Td Dft ◽  
Fluorescein Dye ◽  
Sensitized Solar Cells ◽  
Electron Injection Efficiency

This research work was conducted to investigate the structural, molecular, electronic, and photophysical parameters of the fluorescein dye derivatives using the density functional theory (DFT) and time dependent-density functional theory (TD-DFT) computations. The organic donor-π-acceptor dye used for dye-sensitized solar cells, based on 2-(3-hydroxy-6-oxo-6H-xanthene-9-yl)benzoic acid (fluorescein) and its five derivatives, was investigated. The derivatives were formed by attaching different donor groups at para position. The excited state energies, electron absorption spectra, and oscillator strengths (f) were calculated using TD-DFT/B3LYP/6-311G basis set calculations on fully DFT-optimized geometries. The HOMO orbital, LUMO orbital, and energy gap values show that fluorescein attached with thiophene (FST) compound has a smaller energy gap compared to others and the fluorescein attached with an amine (FSA) have a larger energy gap than all compounds. The increasing order of the energy gap between HOMO and LUMO for the fluorescein and its derivatives is FST < FSE < FSM < FS < FSO < FSA. In terms of electron injection efficiency, it was found that the FST has higher electron injection efficiency compared with other derivatives. In addition, light-harvesting efficiencies (LHEs) were calculated and the results showed that the FST has the highest LHE value. It is therefore suggested that FST has better properties for application in DSSC according to the result obtained.

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