Dyes For Dye-sensitized Solar Cells Research Articles

Application of machine learning-based read-across structure-property relationship (RASPR) as a new tool for predictive modelling: Prediction of power conversion efficiency (PCE) for selected classes of organic dyes in dye-sensitized solar cells (DSSCs).

The application of various in-silico-based approaches for the prediction of various properties of materials has been an effective alternative to experimental methods. Recently, the concepts of Quantitative structure-property relationship (QSPR) and read-across (RA) methods were merged to develop a new emerging chemoinformatic tool: read-across structure-property relationship (RASPR). The RASPR method can be applicable to both large and small datasets as it uses various similarity and error-based measures. It has also been observed that RASPR models tend to have an increased external predictivity compared to the corresponding QSPR models. In this study, we have modeled the power conversion efficiency (PCE) of organic dyes used in dye-sensitized solar cells (DSSCs) by using the quantitative RASPR (q-RASPR) method. We have used relatively larger classes of organic dyes-Phenothiazines (n=207), Porphyrins (n=281), and Triphenylamines (n=229) for the modelling purpose. We have divided each of the datasets into training and test sets in 3 different combinations, and with the training sets we have developed three different QSPR models with structural and physicochemical descriptors and validated them with the corresponding test sets. These corresponding modeled descriptors were used to calculate the RASPR descriptors using a Java-based tool RASAR Descriptor Calculator v2.0 (https://sites.google.com/jadavpuruniversity.in/dtc-lab-software/home), and then data fusion was performed by pooling the previously selected structural and physicochemical descriptors with the calculated RASPR descriptors. Further feature selection algorithm was employed to develop the final RASPR PLS models. Here, we also developed different machine learning (ML) models with the descriptors selected in the QSPR PLS and RASPR PLS models, and it was found that models with RASPR descriptors superseded in external predictivity the models with only structural and physicochemical descriptors: RMSEP reduced for phenothiazines from 1.16-1.25 to 1.07-1.18, for porphyrins from 1.60-1.79 to 1.45-1.53, for triphenylamines from 1.27-1.54 to 1.20-1.47.

Investigating the Effects of Fluorine Substituents on Organic Dyes in Dye-Sensitized Solar Cells

We synthesized and evaluated five organic dyes that featured both mono- and di-substituted fluorine atoms for application in dye-sensitized solar cells (DSSCs). The dye structure was designed with N, N-dimethylaniline as a donor, fluorophenyl as an π-conjugated bridge, and cyanoacetic acid as an anchoring and acceptor group. The fluorine substituents are strong electron-withdrawing groups, introducing different numbers and positions of fluorine atoms (ortho and meta) that were expected to the ability of the acceptor parts of the dye. The results showed that adding the fluorine mono-substitution in the ortho position can enhance the efficiency of the solar cells in comparison with the meta-substitution and unsubstituted one. However, the di-substitution by fluorine atoms in two ortho positions and ortho, meta positions reduced the performance of the solar cells. The reason was related to the effect of π-conjugation between the fluorine substituent and the carbonyl group of the carboxylic acid. The DSSCs based on dye 14 achieved the best results with power conversion efficiency (PCE) = 3.33%, (Jsc = 5.43 mA cm-2, Voc = 0.81V and FF = 75.85%) under standard conditions with I3-/I- as the electrolyte.

Natural dyes for dye-sensitized solar cells (DSSCs): An overview of extraction, characterization and performance

Dye-sensitized solar cells (DSSCs) have emerged as a promising technology for solar energy conversion due to their affordability and adaptability. Natural dyes derived from various botanical and fruit sources are gaining attention as an eco-friendly alternative to synthetic counterparts in DSSCs. This comprehensive review offers insights into the extraction techniques, characterization methods and effectiveness of natural dyes as sensitizers in DSSCs. Moreover, it examines the variables impacting the efficiency of DSSCs using natural dyes and investigates strategies to enhance their overall performance. By presenting this comprehensive overview, the paper aims to underscore the viability of natural dyes for DSSCs, promoting continued exploration and advancement in this area of research.

Screening novel candidates of ZL003-based organic dyes for dye-sensitized solar cells by modifying auxiliary electron acceptors: A theoretical study

In this work, a series of ZL003-based free-metal sensitizers with the donor-acceptor-π- conjugated spacer-acceptor (D-A-π-A) structure were designed by modifying auxiliary electron acceptors for the potential application in dye-sensitized solar cells. The energy levels of frontier molecular orbitals, absorption spectra, electronic transition, and photovoltaic parameters for all studied dyes were systematically evaluated using density functional theory (DFT)/time-dependent DFT calculations. Results illustrated that thienopyrazine (TPZ), selenadiazolopyridine (SDP), and thiadiazolopyridine (TDP) are excellent electron acceptors, and dye sensitizers functionalized by these acceptors have smaller HOMO-LUMO gaps, obviously red-shifted absorption bands and stronger light harvesting. The present study revealed that the photoelectric conversion efficiency (PCE) of ZL003 is around 13.42 % with a JSC of 20.21 mA·cm−2, VOC of 966 mV and FF of 0.688 under the AM 1.5G sun exposure, in good agreement with its experimental value (PCE = 13.6 ± 0.2 %, JSC = 20.73 ± 0.20 mA·cm−2, VOC = 956 ± 5 mV, and FF = 0.685 ± 0.005.). With the same procedure, the PCE values for M4, M6, and M7 were estimated to be as high as 19.93 %, 15.38 %, and 15.80 % respectively. Hence, these three dyes are expected to be highly efficient organic sensitizers applied in practical DSSCs.

Exploring the potential of natural dyes in DSSCs: Innovations for efficient light harvesting and charge separation through Co-sensitization

Dye-sensitized solar cells (DSSCs) are a cost-effective and environmentally benign third-generation photovoltaic technology that is gaining prominence in the changing renewable energy sector. Our study presents the concept of co-sensitization, which involves the combination of TiO2QD with MWCNT/TiO2, in order to improve the efficiency of solar energy conversion greatly. The efficiency of these solar cells is highly dependent on the efficacy of the dye as a photosensitizer. The results indicate that DSSCs employing the co-sensitized approach with TiO2QD achieved an efficiency (η) of 0.331, an open circuit voltage (Voc) of 0.539 (V), a short circuit current density (Jsc) of 0.095 (mA/cm2), and a fill factor (FF) of 37 %. On the other hand, DSSCs utilizing the MWCNT/TiO2 photoanode demonstrated an efficiency (η) of 0.213 %, an open circuit voltage (Voc) of 0.509 (V), a short circuit current density (Jsc) of 0.076 (mA/cm2), and a fill factor (FF) of 17 %. In the ever-changing world of renewable energy, cutting-edge methods like co-sensitization could boost solar energy conversion technology efficiency and sustainability. Innovative methods like employing plant leaf dye as photosensitizers for DSSCs are eco-friendly and could cut production costs. Using natural dyes supports sustainable practices and makes solar energy production more affordable and accessible.

The effect of π-spacer on D-A'-π-a system organic dyes for dye-sensitized solar cells (DSSCs) technology: a computational approach”

Abstract The globe is consuming more energy as a result of population growth and economic development. One of the most important forms of renewable energy for human usage is solar energy. By modifying the π-spacers, four D-A'-π-A of novel organic dye molecules (D1–D4) have been created in this study. To evaluate the optoelectronic capabilities and photovoltaic qualities of four D-A'-π-A new organic dyes created molecules, density functional theory (DFT) and time-dependent DFT (TD-DFT) theory methodologies through the B3LYP and 6-311G basis set have been employed. To ascertain the effect of developed π-spacer on enhancing intramolecular charge transfer (ICT) and enhancing light-absorbing capacities, a number of crucial factors, including molecular geometry, energy bandgap and light-harvesting efficiency (LHE), have been studied. Based on the available data, D4 outperforms the other four developed organic dye molecules, with energy bandgap of 1.4896 and 1.4253 eV for gas and solvent phase, respectively, regeneration driving forces (ΔGreg) of 0.0469 and 0.0300 eV for the gas phase and solvent phase, respectively, and open-circuit voltages (Voc) of 0.6427 and 0.5953 eV for the gas phase and solvent phase, respectively. Additionally, the maximum absorption wavelengths (λmax) for the gas phase and solvent phase are 932.03 and 1013.81 nm, respectively. Consequently, it was found that the D4 dye molecule was a more promising option for the use of dye-sensitized solar cells (DSSCs) technology hence advised for more practical research to provide efficient advancements in the D-A'-π-A system organic dye for the production of sustainable energy.

Exploration of 4-substituted thiophene-based azo dyes for dye-sensitized solar cells and non-linear optical materials: synthesis and an in silico approach.

This work examines the effects of changing the secondary donors' donating strengths at the thiophene ring's fourth position in a range of dyes designated SR1 to SR9. The DFT results indicate that the molecular planarity is greatly affected by the placement of the secondary donor at position four, which changes the charge transfer (CT) characteristics in the thiophene-azo-salicylic acid backbone. These results are corroborated by TD-DFT analysis, which indicates that as the secondary donor's donating strength increases, so does the vertical absorption maximum. Based on the computed photovoltaic characteristics, these dyes perform better from SR1 to SR5. Research on dye@TiO2 clusters suggests a potential for binding with TiO2, which might cause the dye@TiO2 clusters' absorbance to shift red. Additionally, computed linear and non-linear optical (NLO) properties exhibit similar trends to those observed for DSSC performance. The experimental results, which include HOMO and LUMO energies as well as initial absorption in dimethylformamide (DMF), match very well with the patterns seen in DFT and TD-DFT calculations. The high thermal stability of SR1 to SR4 is indicated by thermogravimetric analysis (TGA), indicating their practical applicability in non-linear optics (NLO) and DSSC applications. The efficiencies of the produced DSSCs vary; SR4 has the highest efficiency (4.50 ± 0.1), and SR1 has the lowest (0.37 ± 0.1). The combined effects of theoretical and experimental DSSC results demonstrate the vital role of secondary donors in influencing molecular characteristics and NLO and DSSC performance.

Retraction Note: Performance of Natural Dyes in Dye-Sensitized Solar Cell as Photosensitizer

Retraction Note: Performance of Natural Dyes in Dye-Sensitized Solar Cell as Photosensitizer

Preparation and Performance of ZnO and ZnO/MnO<sub>2</sub> Nanostructures as Anode Electrodes in DSSCs

Nanoparticles and nanocomposites prepared by the hydrothermal method (ZnO, ZnO/MnO2) were used to build dye-sensitized solar cells (DSSCs), which were used as photoelectrodes using two natural dyes as the absorbent media: red (Hibiscus sabdariffa) and green (Apium graveolens). The results showed the efficiency of the green dye in DSSCs is superior to the red dye in terms of conversion efficiency (η). The purpose of the study is to improve the performance of dye solar cells. The properties of nanomaterials were studied by X-ray diffraction (XRD), scanning electron microscopy (FE-SEM), and transmission electron microscopy (TEM) for the analysis of ZnO NPs and ZnO/MnO2, whereas the sizes of the prepared materials are within the size of 1–100 nm. The solar cell parameters were obtained from simple (I-V) measurements for nanomaterials prepared using two-dye DSSCs where Isc represents the short circuit current through the solar cell when the voltage across the solar cell is zero, and Voc represents the open circuit voltage across the solar cell and is the maximum voltage available from the solar cell. The photoelectrochemical properties of the two dye DSSCs in this study were calculated at 22.53 mW/cm2 of the light intensity.

The performance of organic dyes in dye-sensitized solar cells: From theoretical calculation to experiment

Herein, two phenothiazine-based organic molecules PTZ-6 and PTZ-19 were designed and synthesized. Firstly, the molecular structures were optimized through density functional theory (DFT) using CAM-B3LYP method and 6-311G (d) group based on Gaussian09 program. And the UV–vis absorption spectrum of the dye molecules also being simulated with time dependent density functional theory (TD-DFT). Subsequently, we calculated the open circuit voltage (VOC), filling factor (FF) and other data of the devices with these two dyes, the simulated Power Conversion Efficiency (PCE) values are 5.9% and 7.2% for PTZ-6 and PTZ-19. In addition, to verify the reliability of our calculation method, these two dyes were synthesized, and a detailed analysis was conducted on the photophysical and electrochemical properties of two dye molecules, as well as their device performance. The PCE obtained from the experiment were 3.99% and 4.39%, respectively. The experimental data is close to the theoretical data, and the regularity of the performance differences between these two dyes has been well verified. Our research provides a relatively reliable theoretical calculation method for designing and predicting the performance of organic dyes for dye-sensitized solar cells (DSSCs).

Exploiting the role of coadsorbents on photovoltaic performances of dye sensitized solar cells: A DFT study

We examine the role of coadsorbents on dye-sensitized solar cells (DSSCs) with metal-containing and metal-free organic dyes to assess the performance computationally. The results corroborate well with the reported experimental results of Ru-containing dyes exhibiting that the co-adsorbent with longer alkyl chains anchored on the semiconductor surface lower the electron recombination process. The calculated results reveal that the co-adsorbents influence the conduction band energy level and that improve the effective density of states augmenting the forward electron transmission as well as reducing the electron recombination process. The role of co-adsorbents with metal-free organic dyes in DSSCs has also been examined. The computational results suggest that the metal-free organic dyes employed in DSSCs can achieve similar efficiency as reported with metal-organic sensitizers. The results revealed that co-adsorbents grafted through non-covalent interaction are more efficient in improving the efficiency of the DSSCs than co-adsorbents grafted through covalent bonds. The coadsorbents, 1-dimethoxyphosphoryloctadecane with long alkyl chains anchored on the semiconductor surface through hydrogen bonding interactions highly improve the effective density of states resulting in better forward electron transmission and may be one of the parameters to enhance the DSSCs efficiency.

Steric and Electronic Effect in Unsymmetrical Squaraine Dyes for Dye-Sensitized Solar Cells

Steric and Electronic Effect in Unsymmetrical Squaraine Dyes for Dye-Sensitized Solar Cells

Squaric Acid Core Substituted Unsymmetrical Squaraine Dyes for Dye-Sensitized Solar Cells: Effect of Electron Acceptors on Their Photovoltaic Performance

The design and development of sensitizing dyes possessing wide-wavelength photon harvesting encompassing visible to near-infrared (NIR) wavelength regions are unavoidable for increasing the overall efficiency of dye-sensitized solar cells (DSSCs). In this study, three far-red-sensitive squaraine sensitizers were designed computationally, synthesized, and characterized, aiming towards their suitability as a potential sensitizer for DSSCs. It has been found that the incorporation of an electron acceptor moiety in the central squaraine core brought about a red shift in the absorption maximum (λmax) and the emergence of a secondary absorption band in the blue region, thus broadening the photon-harvesting window. In addition, it also lowered the dye’s HOMO energy level enabling a facile regeneration of the photo-excited dye, which improved the photovoltaic performance of SQ-223, exhibiting a photoconversion efficiency (PCE) of 4.67%. Thereafter, to address the issue of wide-wavelength photon harvesting, DSSCs were fabricated by co-adsorbing two complementary dyes SQ-223 and D-131 in various molar ratios. The DSSC fabricated with D-131 and SQ-223 in 9:1 molar ratio displayed the best photovoltaic performance with a PCE of 5.81%, a significantly higher PCE when compared to corresponding individual dye-based DSSCs containing D-131 (3.94%) and SQ-223 (4.67%).

A Review of Advances on Natural Dye Sensitized Solar Cells (NDSSCs)

Currently, the situation of the economy is drastically affecting the growth and development of some growing nations with regard to the energy sector. Most developing countries still depend majorly on fossil fuels. Considering the environmental nuisance arising from the dangerous emissions from the combustion of fossil fuels and climate concerns, there is urgent need to seek other alternative energy sources to meet up with the global energy consumption demands as the human population is steadily on the increase. Energy from the sun is one of the most alternative sources that can be assessed freely as well as help in mitigating global climate change. Recent advances on dye sensitized solar cells (DSSC) using natural dyes is a welcome advancement for replacing high cost ruthenium dye. The application of natural dye for DSSC is due to their abundance in nature, low cost, simple and safe extraction from various natural resources without requiring complex synthetic procedures. Dye enhances the performance of a DSSC by providing the source of photo excited electrons. Recently, there has been research on areas that supports the exploration of different photoactive natural dyes. In this paper, we reviewed some natural dyes, energy conversion efficiencies of NDSSCs, methods of dye extraction, characterization and various fabrication techniques for improved DSSC performance from various researched articles. It was observed that there were variations in the recorded DSSCs performances and this can be attributed to steps employed by the researchers in the methods of dye extraction and DSSC fabrication.

A Green Approach to Natural Dyes in Dye-Sensitized Solar Cells.

Solar cells are pivotal in harnessing renewable energy for a greener and more sustainable energy landscape. Nonetheless, eco-friendly materials for solar cells have not been as extensive as conventional counterparts, highlighting a significant area for further investigation in advancing sustainable energy technologies. This study investigated natural dyes from cost-effective and environmentally friendly blueberries and mulberries. These dyes were utilized as alternative sensitizers for dye-sensitized solar cells (DSSCs). Alongside the natural dyes, a green approach was adopted for the DSSC design, encompassing TiO2 photoanodes, eco-friendly electrolytes, and green counter-electrodes created from graphite pencils and candle soot. Consequently, the best-optimized dye sensitizer was mulberry, with an output power of 13.79 µW and 0.122 µW for outdoor and indoor environments, respectively. This study underscored the feasibility of integrating DSSCs with sensitizers derived from readily available food ingredients, potentially expanding their applications in educational kits and technology development initiatives.

Immobilization of a new copper (II) complex dye with multi-walled carbon nanotubes and functional simulation in dye-sensitized solar cell

ABSTRACT Dye-sensitized solar cells (DSSCs) are third-generation photovoltaics as an alternative and eco-friendly energy production method. Sensitizer dyes are the main component of DSSC which can increase their efficiency and optical response level. So, the optimal selection of sensitizers is critical for the better performance of solar cells. Recently, the use of more easily accessible metals such as copper in DSSCs has been investigated, especially for indoor uses under ambient light sources. Nevertheless, more work needs to prepare stable and highly efficient DSSCs. In the present study, a new ligand has been synthesized by 2,2′- bipyridine-4,4′-dicarboxylic acid and multiwalled carbon nanotubes (H2bpdc@ MWCNTs) and then complexed with a novel dye from alizarin and para-nitroaniline through Cu (II). The structural and optical properties of the product were evaluated for employment in dye-sensitized solar cells (DSSCs). The novel dye was fully characterized using 1H NMR, UV-Vis, and also Raman spectroscopy. The proposed DSSCs based on Cu- H2bpdc-Dye@ multiwalled carbon nanotubes were designed and modeled using COMSOL Multiphysics software. For this purpose, the complex refractive index of Cu H2bpdc-Dye@ MWCNT solar cell was determined using spectroscopic ellipsometry. It represents a unique and high refractive index, reaching 2.13 at 475 nm. The current–voltage curve and electrical parameters of the ITO/Cu- H2bpdc-Dye@MWCNTs/TiO2/ITO structure were calculated using COMSOL software. This DSSC based on Cu-H2bpdc-Dye @MWCNTs thin layer achieved 10.51% of η(JSC = 16.8 mA cm−2, VOC = 0.85 V, and FF = 73.6%) under simulated solar irradiation. It can be considered a potential candidate for employment in a new generation of dye-sensitized solar cells instead of the rare heavy metal-based dyes in DSSCs.

Sulfur-bridged oxotitanium phthalocyanine- and porphyrin-based cocktail dyes as sensitizers for improved dye sensitized solar cell efficiency

Effective non-symmetrical push–pull oxotitanium phthalocyanine dyes substituted with tert-butylsulfanyl groups as electron donors and carboxyethynyl units as anchor groups have been designed, prepared, and used with YD2 porphyrin as sensitizer cocktail dyes in dye-sensitized solar cells (DSSCs). The innovative phthalocyanine structures and YD2 and dye cocktails are designed to harvest a broad range from sunlight. The novel phthalocyanine dyes have been characterized via 1H NMR, FTIR, MALDI-TOF, UV–Vis absorption, CV, SWV and TD-DFT techniques. Moreover, the TiO2 NPs has been synthesis by hydrothermal procedure and characterized via XRD, FE-SEM, Raman and DRS techniques. The photoanode has been prepared with synthesized anatase TiO2 NPs using a spin coating procedure. TiO2 photoanode, dye/dye cocktails, I−/I3− electrolyte and Pt/FTO counter electrode have been utilized in the preparation of solar cells. The characterization of the prepared solar cells has been achieved via J-V, Nyquist, Bode, IPCE, normalized JSC and stability measurements. The highest conversion efficiency of the solar cell prepared with YD2:TiOSPPc (3:1) has been performed 10.96%, which this value was found to be higher than the solar cell efficiency of N719 standard dye (8.90%). With these innovative dye cocktails, it is expected that the dye system with not only high efficiency but also a relatively stable and higher VOC value will be an alternative to ruthenium-based dyes.

Theoretical investigation on the influence of electron-accepting substitutions in modulating the optoelectronic properties of dye-sensitized solar cells

we explore the efficiency of D-π-A organic dyes in dye-sensitized solar cells (DSSCs). Five dyes with varied acceptor sizes and geometric structures are studied. Quantum mechanics calculations, utilizing density functional theory (DFT) and time-dependent density functional theory (TD-DFT), are used to assess their efficacy. Each dye has a simple push-pull architecture, featuring an arylamine electron donor and a furan conjugated spacer, with different acceptor groups incorporated. By fabricating high-efficiency DSSCs with these designed dyes, we evaluate their performance as light-harvesting sensitisers. Key parameters, such as short-circuit current density, open-circuit voltage, light-harvesting efficiency (LHE), electronic injection-free energy (ΔGinject), and regeneration driving forces (ΔGreg), are studied using quantum mechanics calculations. Our aim is to gain insights into the potential of these dyes to enhance the efficiency of DSSCs. By analyzing their structural and functional properties, we can better understand their effectiveness as sensitisers. This research contributes to the expansion of cost-effective and highly efficient dye-sensitized solar cells.

Cocktail co-sensitization of two novel metal-free dyes and N-719: A promising strategy for enhanced performance of dye-sensitized solar cells

The present investigation involved the synthesis and characterization of two novel metal-free dyes, MOS-1 and MOS-2, intended for use in dye-sensitized solar cells (DSSCs). MOS-1 and MOS-2 showed strong absorption in the visible region, making them suitable for co-sensitization with N719, a commonly used ruthenium-based dye in dye-sensitized solar cells (DSSCs). We compared the efficiency of DSSCs using MOS-1 and MOS-2 with N719, only MOS-1 or MOS-2, and only N-719. Co-sensitization of MOS-1, MOS-2, and N719 at the same concentration of 0.2 mM resulted in the highest efficiency of 10.45%, which was 1.4 times higher than N-719 alone. MOS-1 and MOS-2 alone also yielded impressive efficiencies of 4.75% and 5.18%, respectively. However, their efficiency was lower than N719 alone (7.27%). The enhanced efficiency of the co-sensitization system can be attributed to broader absorption and efficient electron injection, resulting in increased photocurrent and open-circuit voltage. Further information about the processes accountable for the photovoltaic enhancements was obtained through the utilization of incident photon to current efficiency (IPCE) and electrochemical impedance spectroscopy (EIS) evaluations. IPCE results showed that the increase in Jsc was due to a reduction in photocurrent loss caused by the electrolyte (I-/I3-). EIS studies indicated that electron recombination was reduced, likely due to the formation of a more compact and ordered monolayer of sensitizers resulting from increased dye absorption. Co-sensitization with metal-free dyes and N719 is a promising strategy for improving DSSC performance.

Theoretical analysis on D-π-A triphenylamine-based dyes for dye-sensitized solar cells: effect of π-bridges on the optoelectronic, and photovoltaic properties.

The dye-sensitized solar cell is a technology unique in its light conversion properties as it operates with record efficiencies in diffused light conditions. The choice of the appropriate sensitizer is one of the important strategies to improve photovoltaic performance of DSSC devices. This theoretical study mainly aims to determine the impact of the π-spacer on the geometric and optoelectronic parameters of sensitizer dyes. For that, we have chosen six organic dyes of Donor-π-Acceptor structure based on triphenylamine unit as electron donor, cyanoacrylic acid as electron acceptor with various π-bridges. The results indicated that the doping process modify dihedral angles and electronic properties by enhancing the planarity and decreasing the gap energy. We have examined the optoelectronic and photovoltaic properties of studied triphenylamine based-dyes. Introducing thiophene and furan as π-spacer groups in D6 dye can effectively decrease the gap energy (Egap = 2.21 eV), broaden the absorption range (λmax = 671.19 nm), and promote the light-harvesting properties. The D2 dye based on two pyrrole units presents an improved electron injection driving force (ΔGinject = - 2.269 eV) and regeneration driving force corresponding to better charge separation. The π-bridge groups can efficiently tune the optoelectronic and photovoltaic properties of sensitizers, which contribute to the efficiency of solar cells. The geometrical and electronic properties of all systems were studied by the DFT method using the correlation exchange functional B3LYP combined with 6-31G(d, p) basis set. On the other hand, the maximum absorption wavelengths λmax and the corresponding oscillator strengths were calculated using the hybrid functional BHandHLYP and 6-31+G(d) basis set. The solvent tetrahydrofuran (THF) are used to study the effect of the solvent, using the "Conductor-Polarizable Continuum" (C-PCM) model. All calculations were performed using Gaussian 09 program.