Dye Solar Cells Research Articles

Fabrication and Characterization of Co-Sensitized Dye Solar Cells Using Energy Transfer from Spiropyran Derivatives to SQ2 Dye

We developed dye-sensitized solar cells (DSSCs) using 1,5-carboxy-2-[[3-[(2,3-dihydro-1,1-dimethyl-3-ethyl-1H-benzo[e]indol-2-ylidene)methyl]-2-hydroxy-4-oxo-2-cyclobuten-1-ylidene]methyl]-3,3-dimethyl-1-octyl-3H-indolium and 1,3,3-trimethyl indolino-6′-nitrobenzopyrylospiran. The DSSCs incorporate photochromic molecules to regulate photoelectric conversion properties. We irradiated photoelectrodes adsorbed with SQ2/SPNO2 using both UV and visible light and observed the color changes in these photoelectrodes. Following UV irradiation, the transmittance at 540 nm decreased by 20%, while it increased by 15% after visible light irradiation. This indicates that SPNO2 on the DSSCs is photoisomerized from the spiropyran form (SP) to the photomerocyanine (PMC) form under UV light. The photoelectric conversion efficiency (η) of the DSSCs increased by 0.15% following 5 min of UV irradiation and decreased by 0.07% after 5 min of visible light irradiation. However, direct electron injection from PMC seems challenging, suggesting that the mechanism for improved photoelectric conversion in these DSSCs is likely due to Förster resonance energy transfer (FRET) from PMC to the SQ2 dye. The findings suggest that the co-sensitization of DSSCs by PMC-SQ2 and SQ2 alone, facilitated by their respective photoabsorption, results in externally responsive and co-sensitized solar cells. This study provides valuable insights into the development of advanced DSSCs with externally controllable photoelectric conversion properties via the strategic use of photochromic molecules and energy transfer mechanisms, advancing future solar energy applications.

Synthesis of multifunctional NiFe2O4-Zns-Ag nanocomposite for sunlight driven photocatalytic dye degradation and solar cells applications: Structural, magnetic and optical properties

This article focuses on the fabrication and investigation of the novel multifunctional NiFe2O4-Zns-Ag core-bi-shell nanocomposite and their magnetic optical properties. The nanocomposite was prepared by a simple co-precipitation method and characterized using various techniques such as XRD, SEM, TEM, UV–Vis spectroscopy, Fourier transform infrared spectroscopy (FTIR) and VSM. The results showed that the nanocomposite had a spinel cubic structure with an average crystallite size of 29 nm. The SEM and TEM images revealed that the nanocomposite had a spherical shape with an average particle size of 61 nm. The optical study demonstrated that the nanocomposite had high absorption in the visible region, indicating its potential for photocatalytic applications. The magnetic study showed that the nanocomposite was superparamagnetic in nature, which could be useful in magnetic separation processes. Furthermore, the potential application of the nanocomposite in solar cells was explored by studying its optical absorption properties. Finally, the photocatalytic activity of the nanocomposite was evaluated using two different azoic dyes under sunlight irradiation. The results showed that the nanocomposite exhibited excellent photocatalytic activity, with a degradation efficiency of 96.22 % within 90 min. Overall, this study provides insights into the potential use of NiFe2O4-Zns-Ag nanocomposite as an efficient photocatalyst for environmental remediation.

Performance enhancement of dye solar cell using mixed synthetic organic dyes

The potential of dyes derived from Bromophenol and Rhodamine, both as single and mixed dyes, in dye-sensitized solar cells (DSSCs) to achieve panchromatic light harvesting and enhance cell performance is assessed in this study. The study finds that a high molar extinction coefficient caused by the combined properties of the dyes matched with the spectrum area where the novel sensitizers deficit light-harvesting, indicating effective co-sensitization. To ascertain the dyes' characteristics and appropriateness as sensitizers, a variety of methods, including cyclic voltammetry, UV–Vis spectroscopy, and Fourier-transform infrared spectroscopy (FTIR), are used. Cyclic voltammetry results indicate that the dyes under study exhibit excellent redox stability and sufficient thermodynamic dynamic force for efficient electron introduction. According to the photovoltaic performance statistics, the mixed dye of Rhodamine and Bromophenol based cell had the maximum efficiency (η) and power (Jsc) are 4.06 mA and 1.29 %, respectively. This is made feasible by photosensitive light-harvesting, remarkable visual activity, and sufficient energy levels. Acidified mixed dyes were more able to load on the TiO2 surface due to their homogenous dispersion, reduced steric barriers, and multi-anchor group connected to the semiconductor surface. With such novel mixed dye, it is expected that the mixed dye with not only high efficiency but higher Jsc value will be an alternative to single dyed based DSSCs.

Structural and optical properties of green-synthesised tricobalt tetroxide nanoparticles

In this study, we investigated the structural and optical properties of garlic extract-based green-synthesised tricobalt tetroxide nanoparticles. Transmission electron microscopy revealed a particle size range of 8–22 nm for the prepared powder sample. Powder x-ray diffraction data and Rietveld refinement results confirmed the spinel cubic crystal structure of the tricobalt tetroxide nanoparticles, with an average crystallite size of 11.23 nm. This crystal structure corresponds to the Fd3̅m space group and has an average lattice constant of 0.791 nm. The bond lengths of Co3+–O2− and Co2+–O2− are measured to be 0.188 nm and 0.190 nm, respectively. The FTIR data provided evidence of the presence of various functional bands, which helped qualitatively determine the purity of the sample. The UV–vis spectrum estimated two direct energy band gap values (3.7 eV and 2.2 eV) that may be useful for efficient interaction with a wide range of ray spectra to create more electron–hole pairs for various photo-responsive applications, such as dye degradation, solar cells, and optoelectronic components.

Competition between Transport and Recombination in Dye Solar Cells at Low Light Intensity

The efficiency of electron collection in a dye‐sensitized solar cell (DSC) is determined by a delicate balance between electronic transport and recombination losses caused by electron transfer to dye cations and electron acceptors. While state‐of‐the‐art DSCs have demonstrated quantitative electron collection under standard 1 sun conditions, the nonlinear nature of the trapping/detrapping dynamics in the photoanode with respect to the stored electronic charge can result in suboptimal performance under the low illumination intensity conditions commonly found indoors. Herein, the key factors influencing electron collection in relation to light intensity using impedance spectroscopy and numerical analysis are thoroughly examined. Impedance analysis reveals that the electron diffusion length tends to decrease as the quasi‐Fermi level is lowered, approaching the critical limit (Ln/d ≈ 1) at intensities characteristic of indoor illumination. A range of tert‐butyl pyridine concentrations and different thermal and chemical treatments of the TiO2 are tested, showing that this low intensity limitation is inherent to the multiple‐trapping mechanism that governs the functioning of a DSC. It is concluded that relatively high ideality factors, nonoptimal electrolyte compositions, or small variations in the quality of the TiO2 layer can result in electron collection limitations that are not apparent under 1 sun but become noticeable at low light intensities.

Study of The Effect of Concentration on The Efficiency of The Sensitive N749-TiO2 Solar Cell

In this research, we studied the effect of concentration carriers on the efficiency of the N749-TiO2 heterogeneous solar cell based on quantum electron transfer theory using a donor-acceptor scenario. The photoelectric properties of the N749-TiO2 interfaces in dye sensitized solar cells DSSCs are calculated using the J-V curves. For the (CH3)3COH solvent, the N749-TiO2 heterogeneous solar cell shows that the concentration carrier together with the strength coupling are the main factors affecting the current density, fill factor and efficiency. The current density and current increase as the concentration increases and the strength coupling increases as the N749-TiO2 heterogeneous in solar cell. However, the efficiency is more sensitive as the carrier increases and the coupling strength gradually increases from 0.1 × 10−2|eV|2 to 1.5 × 10−2|eV|2 respectivelly. However, the concentration carrier changes of the N749-TiO2 device affect the performance of the dye solar cell and it has a higher efficiency with concentration 4.5 × 10241/m 3 than with less concentration 1.5 × 10241/m 3.

Computational studies of the influence of auxiliary acceptors in the D-A'-π-A structure of organic dyes on the photovoltaic performance of dye solar cells.

A series of five organic dyes (Mi, i = 1-5) of the D-A'-π-A structure were designed based on reference dye (Ref), and the influence of different auxiliary acceptors (A') on their efficiency in dye-sensitized solar cells (DSSC). Was studied theoretically using density functional theory (DFT) and time-dependent DFT (TD-DFT) methods. In this context, the electronic structures, optical properties, and the parameters influencing the power conversion efficiency (PCE), such as light harvesting efficiency (LHE), electron injection driving force (∆Ginject.), and open circuit photo-voltage (VOC), have been evaluated and discussed.The modification of the auxiliary acceptor (A') in the D-A'-π-A structure of the designed organic dyes has the advantage of significantly decreasing the band gap, which leads to the broadening of the absorption band that is red-shifted and improves the photovoltaic characteristics compared to Ref. Theoretical results reveal that M1, and M5 can be used as excellent sensitizer candidates for DSSC applications.

EPD method for thin films on solar cells

Electrophoretic deposition (EPD) deposits thin films, with simple yet efficient deposition of nanomaterial. This work deposited photoanodes of zinc oxide on fluoride-doped tin oxide (FTO) decorated with tin chloride, changing the applied tension between 30 V, 40 V, and 50 V. Afterwards, the sandwiched photoanodes (Sn/ZnO/FTO) were assembled on dye solar cells, for photovoltaic tests. The results demonstrated a better short current density for the 30 V (10 % Sn/ZnO), at about 6.32 mA/cm2, and incident photocurrent efficiency (IPCE) of 12.5 %.

Chemical sintering by chlorinated carbon compounds for flexible photoanodes of dye-sensitized photovoltaic cells

Novel binary solvent mixtures of chlorinated carbon compounds (CCs = CCl4, CHCl3, and C2Cl4) and 1-octanol are used to prepare pastes of TiO2 nanoparticles (NPs), facilitating the formation of TiO2 mesoporous films for flexible photoanodes.

Multi-Wall Carbon Nanotubes with NiO and pt as Counter Electrodes for DSSC applications

NiO-MWCNT was synthesized using the hydrothermal method and used as a low-cost, platinum-free counter electrode for Dye-sensitized solar cells DSSCs. The DSSC based on NiO-MWCNT as a counter electrode achieves a high-power conversion efficiency of 8.53% under a simulated solar illumination of 100 mW cm-2 (AM 1.5). This efficiency is comparable to 7.9% for a DSSC equipped with a Pt counter electrode. Good charge conduction characteristics of the NiO-MWCNT electrode decreases charge loss and boosts the effectiveness of converting light into electrical current. The NiO-MWCNT electrode also increases light absorption and increases the efficiency of converting light energy into electrical energy by enhancing light dispersion within the solar cell. Other advantages of NiO-MWCNT electrodes are low cost and great sustainability. Comparing it to platinum, rare and expensive material, the use of NiO-MWCNT reduces the cost of the solar cell and contributes to environmental sustainability. In addition, the NiO-MWCNT electrode has a high chemical stability, making it more resistant to corrosion and damage in dye solar cell environments. This enhances the lifespan of the cell and ensures its long-term sustainability.

Designed complexes combining brazilein and brazilin with betanidin for dye-sensitized solar cell application: DFT and TD-DFT study

Dye-sensitized solar cells (DSSCs) are promising third-generation photovoltaic cell technology owing to their easy fabrication, flexibility and better performance under diffuse light conditions. Natural pigment sensitizers are abundantly available and environmentally friendliness. However, narrow absorption spectra of natural pigments result in low efficiencies of the DSSCs. Therefore, combining two or more pigments with complementary absorption spectra is considered an appropriate method to broaden the absorption band and boost efficiency. This study reports three complex molecules: brazilin-betanidin-oxane (Braz-Bd-oxane), brazilin-betanidin-ether (Braz-Bd-ether) and brazilein-betanidin-ether (Braze-Bd-ether), obtained from the etherification and bi-etherification reactions of brazilin dye and brazilein dye with betanidin dye. The equilibrium geometrical structure properties, frontier molecular orbital, electrostatic surface potential, reorganization energy, chemical reactivities, and non-linear optical properties of the studied dyes were investigated using density functional theory (DFT)/B3LYP methods, with 6-31+G(d,p) basis sets and LANL2DZ for light atom and heavy atoms respectively. The optical-electronic properties were calculated using TD-DFT/B3LYP/6-31+G(d,p) for isolated dye and TD-DFT/CAM-B3LYP/6-31G(d,p)/LANL2DZ for dyes@(TiO2)9H4. The results reveal that spectra for Braz-Bd-oxane and Braze-Bd-ether complexes red-shifted compared to the individually selected dyes. The simulated absorption spectra of the adsorbed dyes on (TiO2)9H4 are red-shifted compared to the free dye. Moreover, Braz-Bd-oxane and Braz-Bd-ether exhibit better charge transfer and photovoltaic properties than the selected natural dyes forming these complexes. Based on the dyes' optoelectronic properties and photovoltaic properties, the designed molecules Braz-Bd-oxane and Braze-Bd-ether are considered better candidates to be used as photosensitizers in dye solar cells.

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.

Flexible dye solar cells with TiO2 nanopaper and Ti back contact electrodes

Flexible dye solar cells (F-DSCs) have attracted great attention because of their low cost, flexibility and lightweight, and their advantages for wearable electronic devices and other applications. We propose here a novel structure of F-DSCs using flexible TiO2 nanopapers as substrates and Ti back contact electrodes(Ti BCE) as electron collection electrodes. By combining the high-temperature hydrothermal nanowire synthesis with conventional paper preparation, TiO2 nanopapers (long nanowire TiO2 free-standing membranes) with good mechanical strength and flexibility were prepared. This TiO2 nanopapers from pure long inorganic nanowires, can be used as an ideal flexible substrate for Ti BCE and nanocrystalline TiO2 films, because they retain their excellent mechanical strength and flexibility at high temperatures. The PCE of F-DSCs with TiO2 nanopaper substrate and the porous Ti BCE reached 4.38% under AM 1.5G and 100 mW cm−2 simulated solar irradiation. The F-DSCs remained stable after 100 bending tests at 16 mm bending radius.

Scalable, solution-based dye-sensitized photovoltaic fibers with an electrolytic solid-state ion conductor

We have created a textile with solid-state dye-sensitized photovoltaic fibers (DSPFs) fabricated using a unique combination of inexpensive, commercial-off-the-shelf materials and solution-based processing deposition techniques. DSPFs were made possible by macroscopic support of liquid state components in both the electrolyte and photoanode of the DSPFs. A plastic crystal system of succinonitrile was doped with iodide salts to achieve a solid-state ion-conducting electrolyte. Similarly, utilization of a mesoporous TiO2 photoanode created an adsorptive scaffold for photoactive dyes in a liquid solution. An inexpensive pairing of coated carbon and stainless steel, replacing the traditional and expensive platinum-based counter electrode, was used as a catalytic counter electrode. A solid-state DSPF including both electrodes aligned in comparative orientations provided peak power of up to 0.4 µW/mm with open-circuit voltage (VOC) of 0.7 V. A module of solid-state DSPFs was then incorporated into a simple weave in a mini-loom to demonstrate textile capability. Solid-state DSPFs woven and connected in series in the loom produced peak power of over 50 µW and VOC of 4.5 V. Creation of the flexible DSPFs was achieved through a series of simple and scalable solution-based coating processes, and to the best of our knowledge, has not been previously reported in literature to produce fully encapsulated solid-state dye-sensitized photovoltaic cells with a fiber form factor. Low cost, high throughput processing of this technology can potentially support the manufactural transition for the next generation of commercial energy harvesting wearable electronics.

(Invited) Diffuse Light Harvesting to Structured Information with Hybrid Photovoltaics

By 2025 about 75 billion IoT devices will be installed, of which the majority will reside indoors. It is therefore crucial to find an energy source that yields high efficiencies in this environment.1,2 At 34% efficiency under ambient light, while being more environmentally friendly, sustainable to produce and to recycle. Dye-sensitized solar cells (DSCs) are known for efficient conversion of ambient light. Fast charge separation in a variety of organic dyes and tuneable energy levels in CuII/I redox systems combined with negligible recombination processes allow DSCs to maintain a high photovoltage under ambient light.1 We tailored dye-sensitized photovoltaic cells based on a copper (II/I) electrolyte for power generation under ambient lighting with an unprecedented conversion efficiency (PCE 34 %, 103 mW cm-2 at 1000 lux; 32.7 percent, 50 mW cm-2 at 500 lux; and 31.4 percent, mW cm-2 at 200 lux from a fluorescent lamp) using a novel co-sensitization strategy.2 Though there are additional factors to consider when converting ambient light. First, rather of simply extending the absorption range, the DSC's spectral conversion response should be tailored to the source of ambient lighting. Second, at low light intensities, recombination suppression is critical for DSC performance.3 Though there are additional factors to consider when converting ambient light. First, rather of simply extending the absorption range, the DSC's spectral conversion response should be tailored to the source of ambient lighting. Second, at low light intensities, recombination suppression is critical for DSC performance. Herein, we developed DSCs with CuII/I(tmby)2 (tmby = 4,4′,6,6′-tetramethyl-2,2′-bipyridine) hole transport material with a combination of organic sensitizers XY1 and L1. Under simulated sunlight (AM 1.5G, 100 mW cm−2), the best device reached a photovoltage of 1080 mV, a photocurrent density of 15.9 mA cm−2, a fill factor of 0.67 and a PCE of 11.5%.4,5 Under 1000 lux lighting, 64 cm2 photovoltaic area gives 152 J or 4.41 1020 photons sufficient for training and testing of an artificial neural network in less than 24 hours. Ambient light harvesters enable a new generation of self-powered and "smart" IoT gadgets to be fueled by a hitherto untapped energy source.2 Muñoz-García, A. B. et al. Dye-sensitized solar cells strike back. Chemical Society Reviews 50, 12450–12550 (2021).Michaels, H. et al. Dye-sensitized solar cells under ambient light powering machine learning: towards autonomous smart sensors for the internet of things. Chemical Science 11, 2895–2906 (2020).Freitag, M. et al. Dye-sensitized solar cells for efficient power generation under ambient lighting. Nature Photonics 11, 372–378 (2017).Michaels, H., Benesperi, I. & Freitag, M. Challenges and prospects of ambient hybrid solar cell applications. Chemical Science (2021) doi:10.1039/D0SC06477G.Benesperi, I., Michaels, H. & Freitag, M. The researcher’s guide to solid-state dye-sensitized solar cells. Journal of Materials Chemistry C (2018) doi:10.1039/C8TC03542C.

Preparation and characterization of the Br-HPI complex of Fe(III) and their applications for dye solar cell by synthesized α-Fe2O3 nanoparticles in a novel method

The derivative of five member heterocyclic ligand containing imidazole rings 4-bromo-2-(4,5-diphenyl-1H-imidazol-2-yl) phenol [Br-HPI] and their complex with Fe(III) are reported. This ligand was characterized by elemental analysis, FT-IR and 1H NMR spectroscopy. The solid complex was characterized by IR spectra, molar conductivity and magnetic moment. The results suggest that the metal is bonded to the ligand through the phenolic oxygen and the pyridine nitrogen forming chelates with (1:2) (metal: ligand) stoichiometry, and the octahedral geometry for the complex. The complex has photolysis by novel method that using UV. cell to synthesis α-Fe2O3 nanoparticles. The nanoparticles have been indicate by transmission electron microscopy (TEM), X-ray diffraction (XRD), scanning electron microscopy (SEM), with average particles size in the range 11 to 25 nm. The α-Fe2O3 nanoparticles have been applied a photo anode to fabrication dye solar cell (ITO\α-Fe2O3 Nps\rodamine 6G dye\Ag nanofilme\ITO) with energy efficiency conversion about 2.5 %.

Synthesis, Characterization, and Implementations for Dye Solar Cell of New Hematite Nanoparticles Using Tetrasubstituted Imidazole Containing a Benzimidazole Moiety

Synthesis, Characterization, and Implementations for Dye Solar Cell of New Hematite Nanoparticles Using Tetrasubstituted Imidazole Containing a Benzimidazole Moiety

Nb/TiO2 oxides: A study of synthesis and electron transport mechanism as an ETL in a solar device

Efficient solar devices to energy conversion are the key to a sustainable future. TiO2 dye solar cells are systems that present limited energy conversion efficiency due to recombination reactions. An alternative to reduce the back-electron recombination is the insertion of new oxides in electron transport material, such as Nb. However, what are the changes in electron lifetime and collection time caused by Nb insertion in TiO2 photoanodes? This work aims to analyze TiO2 dye solar devices with different Nb proportions synthesized by an easy and low-cost particle preparation methodology, Pechini. The techniques performed were X-ray Diffraction (XRD), Scanning Electronic Microscopy (SEM), and X-ray fluorescence to particle characterization. To the electrochemical analysis of the cells, j-V curves, Electrochemical Impedance Spectroscopy (EIS), charge extraction, Intensity Modulated Photovoltage Spectroscopy (IMVS), and Intensity-Modulated Photocurrent Spectroscopy (IMPS) were performed. The results showed a mix of anatase and rutile phase to TiO2 with Nb insertion and at the 5% of Nb proportion has been able to generate a cell with better electrochemical parameters (PCE = 5.43 %; j = 6.34 mA cm−2). The creation of energy substates below the conduction band has been able to increase the collection time (0.1748 s) and electron lifetime (0.15514 s) when compared to the cell with bare TiO2, suppressing the back-electron recombination but also difficulting the collection reaction.

Efficient photosensitive light harvesting dye sensitized solar cell using hibiscus and rhodamine dyes

Co-sensitization is a powerful technique for achieving photosensitive light harvesting and enhancing dye sensitized solar cell (DSSC) performance. In this article, potential of extracted natural dye from Hibiscus sabdariffa and synthetic organic dye from Rhodamine as single dye source and mixed dyes are used to examine the performance of cells. The UV–Vis absorption spectra showed that examined dye mixture has cumulative absorption properties, such that its absorption spectra overlapped the spectral area. Moreover, DSSCs are characterized using UV–Vis Spectroscopy and Scanning electron microscopy (SEM). FTIR study was used to observe the functional groups of dye molecules to ensure the anchoring ability of dye to adsorb onto TiO2 layer. X-Ray diffraction spectrum analysis (XRD), Photovoltaic performance of cells, Energy dispersive spectroscopy (EDS), and Electrochemical impedance spectroscopy (EIS) were also conducted on the cells. The impedance spectra of dyes show minimum impedance of 17.5 Ω in case of mixed dye. XRD analysis recognizes small crystalline size that reveals anatase crystal phase of TiO2. Co-sensitized dye solar cell shows highest current density (Jsc) of 4.02mA and power conversion efficiency of 1.23%. The outcomes can be attributed to the light harvesting, the good optical condition, and the appropriate energy levels of the co-sensitized dye. Moreover, the homogenous dispersion causes effective dye loading on the surface of semiconductor.

Molecular modeling of mordant black dye for future applications as visible light harvesting materials with anchors: design and excited state dynamics

In this study, new visible light harvesting dyes (MBR1-MBR5) have been designed as efficient materials with silyl based anchoring abilities on semiconducting units for future dye-solar cells applications. Their unique molecular structures of novel D-π-ASemiconductor typewere evaluated thoroughly by density functional theory (DFT) calculations. To enhance the optical performance in visible region, a novel dye structure (MBR) was derived from the chemical structure of mordant black (MB) dye with electron acceptor semiconducting units (MBR1-MBR5). The Coulomb-attenuating Becke, 3-parameter, Lee-Yang-Parr (CAM-B3LYP) functional, which had a hybrid and long-range correlation with 6-31G + (d,p), generated a [Formula: see text] (683nm) that was very comparable to its experimental value (672nm). The energies of highest occupied molecular orbitals (HOMO), lowest unoccupied molecular orbitals (LUMO), and their HOMO-LUMO energy gaps (HLG) were calculated. Their ionization potentials (IP) varied from 5.616 to 8.320eV, demonstrating their good electron donating trend. The [Formula: see text] values of dyes displayed a significant red shift from MBR (682nm) value with range 565-807nm except MBR1 which was slightly blue shifted. The dye MBR4, which had the smallest HLG (0.23eV) had the greatest second order nonlinear optical (NLO) response of 144,234 Debye-Angstrom-1. The DFT calculated results provided insight into the creation of new silyl anchoring groups for future DSSCs material designs with increased stability and effectiveness. The goal of the current study is to forecast the development of novel NLO materials with a D-π-ASemiconductor design that use semiconductors as anchoring groups to adhere to a surface.