Application In Dye-sensitized Solar Cells Research Articles

Iron cobalt selenide counter electrode for application in dye-sensitized solar cell: synthesis parameter, structural, electrochemical, and efficiency studies

Iron cobalt selenide counter electrode for application in dye-sensitized solar cell: synthesis parameter, structural, electrochemical, and efficiency studies

Biosynthesis of TiO2 nanostructures using Camellia sinensis extract (polyphenols) and investigation of their execution as photoanodes in photovoltaic device

Titanium dioxide (TiO2) nanoparticles (NPs) are indeed widely recognized and utilized as one of the most prominent photoanode materials in dye-sensitized solar cells (DSSCs). Therefore continuous efforts have been made to improve the performance of TiO2 photoanodes in terms of light absorption, charge carrier mobility, and overall energy conversion efficiency. Green synthesis methods for the production of TiO2 NPs, including the use of plant-based reducing agents, have gained significant attention in recent years. These methods are considered environmental friendly alternatives to traditional physical and chemical synthesis methods, which often involve the use of hazardous chemicals and complex processes. Therefore, in this work, a variety of tea types, including green, white, black, oolong, pu-erh have been used to synthesize TiO2 NPs. The differences in the amount of phenolic compounds and caffeine in various tea varieties can influence the topology, structure, and composition of the as synthesized nanoparticles (NPs). The prepared TiO2 NPs were comprehensively characterized for particle size, morphology, purity, composition, crystalline nature, structural, electrochemical and photovoltaic capabilities. The as synthesized titanium oxide (TiO2) NPs were spherical in shape and particle sizes ranged from 10 to 20 nm with little agglomerations. For DSSC application, thin films of synthesized TiO2 NPs were prepared by making paste of TiO2 NPs with Triton-X and spread onto conducting substrate (FTO) with the help of glass rod and finally sintering for 1 h at 450 °C. The prepared TiO2 electrodes were dipped in the standard N719 dye solution (0.1 × 10−3 M) in acetonitrile medium overnight for complete adsorption. Overall efficiency = 3.0 %, JSC = 9.72 mA/cm2, VOC = 660 mV and FF = 0.46 was achieved with the DSSC made up with green tea mediated TiO2 NPs based photo anode. Due to high phenolic content and good reductive properties, TiO2 NPs prepared using green tea extract were highly crystalline in nature, have high surface area, high roughness factor, good stability which results in maximum dye loading and hence increase in the overall conversion efficiency.

DFT study of the spectroscopic behaviour of different iron(II)-terpyridine derivatives with application in DSSCs

Through a comprehensive computational analysis utilizing Density Functional Theory (DFT), we clarify the electronic structure and spectroscopic properties of modified iron(II)-terpyridine derivatives, with the aim of enhancing the efficiency of Dye-Sensitized Solar Cells (DSSCs). We optimized a series of nineteen iron(II)-terpyridine derivatives and related compounds in acetonitrile (MeCN) as the solvent using TDDFT, evaluating their potential as dyes for DSSCs. From the conducted computations on the optimized geometries of the nineteen [Fe(Ln)2]2+ complexes, containing substituted terpyridine and related ligands L1-L19, we determined the wavelengths (λ in nm), transition energy (E in eV), oscillator strength (f), type of transitions, excited state lifetime (τ), light harvesting efficiency (LHE), frontier orbital character and their energies (ELUMO/EHOMO), natural transition orbitals (NTOs), injection driving force of a dye (ΔGinject), and regeneration driving force of a dye (ΔGregenerate). Results show that the theoretically calculated values for assessing dye efficiency in a DSSC correlate with available experimental values. The UV–visible spectra of [Fe(Ln)2]2+ exhibited a peak above 500 nm (λmax) in the visible region, attributed to the ligand-to-metal charge transfer band (LMCT) in literature, and a significant absorbance peak at approximately 300 nm (λA,max) in the UV region. The M06-D3/CEP-121G method replicated all reported λmax and λA,max values with a mean absolute deviation (MAD) of 21 and 18 nm, respectively. Our findings underscore the connections between electronic modifications and absorption spectra, emphasizing their impact on the light-harvesting capabilities and overall performance of DSSCs. This research contributes to the advancement of fundamental principles governing the design and optimization of novel photovoltaic materials, facilitating the development of more efficient and sustainable solar energy technologies.

Natural dyes extracted from Ligustrum vulgare, Juniperus sabina, and Papaver rhoeas for novel DSSC applications

An effective extraction strategy has been devised to get natural dye sensitizers from Ligustrum vulgare fruit (M1), Juniperus sabina fruit (M6), and Papaver rhoeas petal (M9) to produce dye-sensitized solar cells (DSSCs). The power conversion efficiencies (PCE) achieved from the DSSCs with dyes extracted from Ligustrum vulgare fruit, Juniperus sabina fruit, and Papaver rhoeas petal are 0.48 %, 0.55 %, and 0.42 %, respectively. The improved photovoltaic efficiency of the DSSCs created using Juniperus sabina fruit can be primarily due to the notable increase in the open circuit voltage, which reached 0.66 V.

Experimental investigation of spin coating acceleration effect on the DSSC performance

The optimization of the TiO2 mesoporous structure plays significant role in dye-sensitized solar cell (DSSC) to produce efficient devices. In this study, the TiO2 mesoporous layer was coated by using a spin coating equipment with different spin accelerations. As a consequence of this investigation, the impacts of the spin coating acceleration on the optoelectronic and electrical performance characteristics of the DSSC were investigated. It has been shown that altering the spin coating acceleration has a direct impact on the mesoporous layer, which in turn influences the absorption ability of dye. The light absorbance of the sample A5 (coated at 2000 rpm s−1) ascended drastically in accordance to other samples. Thanks to this augmentation in absorbance, the current density (J SC ) and power conversion efficiency (PCE) values also improved. According to electrochemical impedance spectroscopy analysis, it was attained that recombination resistance values increases with the rising spin coating acceleration rates after 500 rpm s−1 and reaches up to highest value at 2000 rpm s−1. A relatively longer electron lifetime of 40.36 ms and recombination resistance of 12.22 Ω were obtained for the device coated at the rate of 2000 rpm s−1. The device coated at a rate of 2000 rpm s−1 had a PCE (5.51%) that was superior than other devices because of its improved light collecting ability, quick electron transport, suppressed electron recombination, and having longer electron life time. As a starting point for future investigations and applications, results of present study provide an insight into the optimal spin coating parameters for DSSC applications.

Enhanced Indoor Conversion Efficiency of Dye-Sensitized Solar Cells by Optimizing Ball-Milling Process of TiO2 Paste

The rapid spread of the Internet of Things (IoT) along with the development of innovative low-power electronic devices has also driven the development of indoor photovoltaics. In this paper, we propose a simple and economically feasible solution that can improve the efficiency of dye-sensitized solar cells (DSSCs) under indoor light conditions by ~112%, without requiring a complex TiO2 photoanode architecture or the design of new dyes. The ball milling process of the TiO2 paste was optimized for indoor light conditions for the first time, both in terms of efficiency and production costs, by developing a rapid preparation method that can be used industrially for the application of DSSCs. A simple use of 12 mm diameter balls caused beneficial structural modifications, decreasing the size of the crystallites, and leading to a high OH generation on the TiO2 surface responsible for the improvement of energy conversion efficiency.

Impact of π-spacer on dye-sensitized solar cells and non-linear optical performance: Styryl vs imine vs azo

Julolidine-based dyes, having a benzoic acid anchoring group, conjugated through different π-bridges (styryl, imine, and azo) have been investigated. It is discovered that the charge transfer (CT) characteristics of the dye system are changed as the π-bridges become less symmetrical. According to TD-DFT studies, the vertical absorption maximum shifts to the red region when the “N” atom is added to the styryl backbone. Computed photovoltaic characteristics, however, indicate that these dyes perform poorly when the “N” atom is added to the styryl backbone. Studies on dye@TiO2 clusters showa possible bonding between these dyes and TiO2, which would cause dye@TiO2 cluster absorption to shift red. Conversely, computed results of linear and non-linear optical (NLO) properties exhibit opposite patterns to those observed in dye-sensitized solar cell (DSSC) performance.Julolidine-based dyes with imine and azo linkers combined with benzoic acid were created and evaluated as DSSC sensitizers to determine their practical application. In agreement with DFT findings, experimental absorption in dimethylformamide (DMF) and cyclic voltammetry (CV) study verified the essential need for HOMO and LUMO energy levels. High thermal stability is indicated by the thermogravimetric analysis (TGA) results, which supports practical applications in DSSCs and non-linear optics (NLO). The efficiency patterns of the fabricated DSSC cells were similar, with JNNC showing the lowest efficiency (0.07 ± 0.02) and JCNC-OH demonstrating the highest (1.94 ± 0.02).

Influence of ZnO/MWCNTs based hybrid electrodes for boosting the performance of photovoltaic and supercapacitor devices

In this work, multi-wall carbon nanotubes (MWCNTs with 1, 3 and 5 wt.%) are mixed with zinc oxide (ZnO) to prepare nanocomposites for energy conversion and storage applications. Further, UV–Vis spectra of synthesized pure ZnO and ZnO/MWCNTs nanocomposite material shows enhanced light absorption in the visible region. Hexagonal wurtzite crystal structure of the nanocomposites is confirmed by X-ray diffraction (XRD) spectra. Field emission scanning electron microscopy (FE-SEM) and High resolution-transmission electron microscopy (HR-TEM) images explores the formation of nanocomposite with flake like ZnO and tube structured MWCNTs at nanoscale region. Dye sensitized solar cells (DSSC) are constructed with pure and nanocomposite material as photoanode and the effect of addition of MWCNTs on the performance of solar cells are studied. Further, the cyclic voltammetry (CV), galvanic charge-discharge (GCD) and electrochemical impedance spectroscopy (EIS) are employed to examine the electrochemical characteristics of the prepared electrode in a 1 M Na2SO4 electrolyte. In three electrode configuration, the CV and GDC curves exhibits good reversibility and attains a specific capacitance value of 115.7 F g−1 with the addition of MWCNTs onto the ZnO. Also, the asymmetric supercapacitor device exhibits the improved storage performance. The EIS spectra shows lowest Rs and Rct resistance, indicating the prepared electrode is favorable for DSSC and supercapacitor application.

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.

Incorporation of Ag decorated rGO ON TiO2/dye photoanode for dye-sensitized solar cell applications

Incorporation of Ag decorated rGO ON TiO2/dye photoanode for dye-sensitized solar cell applications

Novel cyano functional small molecule photosensitizers with amplified electron injection and photovoltaic attributes: molecular modelling towards efficient dye‐sensitized solar cells

AbstractBACKGROUNDThe exploration of novel photosensitizers with reverberant optoelectronic features for dye‐sensitized solar cells (DSSCs) is a frontline area of research. In this respect, attempts have been made to design a series of novel organic dyes (JFK‐1–JFK‐10) with D‐π‐A framework by π‐spacer modification strategy. The suitability of developed sensitizers for DSSCs applications is confirmed by executing natural bond orbital (NBO) analysis, transition density matrix (TDM) analysis, frontier molecular orbital (FMO) analysis, density of state (DOS) analysis, binding energy (Eb), electron regeneration energy (ΔGreg), free energy of injection (ΔGinject), electronic coupling constant (VRP), and intramolecular charge transfer (ICT) parameters qCT (e‐), DCT (Å), H index (Å), ∆(Å), t index (Å), μCT (D).RESULTSThe calculated results of these analyses show that replacing the thiophene (B0) π‐spacer with extended conjugated thiazole and thiophene as a π‐spacer (B1‐B10) results in significantly lowered FMO energy levels, broader λmax values, and ICT parameters respectively. All the proposed dyes could be used as excellent sensitizers for DSSCs; the B9 spacer in JFK‐9 makes JFK‐9 a highly efficient candidate for the high‐efficiency of DSSCs due to promising photovoltaic characteristics, like the reduced Egap (4.386 eV), longer λmax(427.989 nm), longer excited state lifetimes (1.483 ns), a lower ΔGreg (1.807 eV), a greater dipole moment of (9.475 D), and large qCT (0.546), LHE (0.981), and eVOC (1.729 eV).CONCLUSIONThe fabricated dyes’ (F1‐F9) photoelectronic and chemical transfer parameters near the titania‐electrolyte interface (dyes@TiO2) proved have better accumulation and recombination of dyes@TiO2 model. The adsorption energies calculated of all compounds provide a deep insight into adsorption and charge transfer to a semiconductor TiO2 conduction band. Hence, these modeled dyes (JFK‐1‐JFK‐10) could be used as efficient DSSCs and open new avenues for researchers to synthesize high‐performance DSSCs. © 2024 Society of Chemical Industry (SCI).

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.

Iron-Sensitized Solar Cells (FeSSCs).

ConspectusThe harvesting and conversion of solar energy have become a burning issue for our modern societies seeking to move away from the exploitation of fossil fuels. In this context, dye-sensitized solar cells (DSSCs) have proven to be trustworthy alternatives to silicon-based cells with advantages in terms of transparency and efficiency under low illumination conditions. These devices are highly dependent on the ability of the sensitizer that they contain to collect sunlight and transfer an electron to a semiconductor after excitation. Ruthenium and polypyridine complexes are benchmarks in this field as they exhibit ideal characteristics such as long-lasting metal-ligand charge transfer (MLCT) states and efficient separation between electrons and holes, limiting recombination at the dye-semiconductor interface. Despite all of these advantages, ruthenium is a noble metal, and the development of more sustainable energy devices based on earth-abundant metals is now a must. A quick glance at the periodic table reveals iron as a potential good candidate, since it belongs to the same group of ruthenium, which suggests similar electronic properties. However, striking photophysical differences exist between ruthenium(II) polypyridyl complexes and their Fe(II) analogues, the latter suffering from short-lived MLCT states resulting of their ultrafast relaxation into metal-centered (MC) states. Pyridyl-N-heterocyclic carbenes (pyridylNHC) brought a strong σ-donor character required to promote a higher ligand field splitting of the iron d orbitals. This induces destabilization of the MC states over the MLCT manifold and a consequent slowdown of the excited states deactivation providing iron(II) complexes with tens of picoseconds lifetimes, making them more promising for applications in DSSCs. This Account highlights our recent advances in the development and characterization of iron-sensitized solar cells (FeSSCs) with a focus on the design of efficient sensitizers going from homoleptic to heteroleptic complexes (bearing different anchoring groups) and the tuning of electrolyte composition. Our rational approach led to the best photocurrent and efficiency ever reported for an iron sensitized solar cell (2% PCE and 9 mA/cm2) using a cosensitization process. This work clearly evidences that the solar energy conversion based on iron complex sensitization is now an opened and fruitful route.

Performance of complex compound Zn-TPP (5,10,15,20-tetrafenylporphyrin) as a dye sensitizer in increasing the current and voltage of dye sensitized solar cells

Solar cell technology has been widely used, one of them is Dye Sensitized Solar Cell (DSSC), which is a semiconductor device that can convert sunlight into electrical energy. The objective of this research is to learn the character of metal complexes from derivatives porphyrin Zn-TPP (5,10,15,20-tetraphenylporphyrin) and apply it as a dye sensitizer in DSSC. Zn(II)-TPP complex compound showed a maximum wavelength at 423 nm on the Soret band. Zn-N bond formed between metal and ligand is indicated at 324,04 cm-1. Zn (II)-TPP complex compound is ionic and best used in DSSC applications. The performance (efficiency) of Zn (II)-TPP complex as dye sensitizer in DSSC shows a maximum current of 8 mA/cm2 with a maximum voltage of 0.60 V and an efficiency value of 9.43%.

Synthesis of TiO<sub>2</sub>/ZnO Nanocomposites by the Electrochemical Method and Their Application in Dye-Sensitized Solar Cells (DSSCs)

Various standard methods have previously been used for the synthesis of nanoparticles that produce unhealthy waste. They are also considered unsafe and expensive methods. An alternative technology is needed to synthesize nanoparticles that consume less energy and are more environmentally friendly. In this research, a TiO2/ZnO nanocomposite has been synthesized, which was produced with efficient energy and no environmental pollution using an easy and fast method (electrochemical). Additionally, dye-sensitized solar cells (DSSCs) have been fabricated from TiO2/ZnO nanocomposite which was synthesized by a new green method and pigments (methylene blue as a chemical dye and chlorophyll as a natural dye). These DSSCs were characterized by their high ability to absorb ultraviolet energy, where the efficiency of energy conversion η of ITO-TiO2/ZnO were approximately 2.08, and 3.04% with chlorophyll and methylene blue, respectively, showing that η of ITO-TiO2/ZnO with methylene blue was the best.

Hydrothermally Synthesized MoS2 as Electrochemical Catalyst for the Fabrication of Thiabendazole Electrochemical Sensor and Dye Sensitized Solar Cells

In this work we reported the hydrothermal preparation of molybdenum disulfide (MoS2). The phase purity and crystalline nature of the synthesized MoS2 were examined via the powder X-ray diffraction method. The surface morphological structure of the MoS2 was examined using scanning electron microscopy and transmission electron microscopy. The specific surface area of the MoS2 was calculated using the Brunauer-Emmett-Teller method. The elemental composition and distribution of the Mo and S elements were determined using energy-dispersive X-ray spectroscopy. The oxidation states of the Mo and S elements were studied through employing X-ray photoelectron spectroscopy. In further studies, we modified the active surface area (3 mm) of the glassy carbon (GC) electrode using MoS2 as an electrocatalyst. The MoS2 modified GC electrode (MSGC) was used as an electrochemical sensor for the detection of thiabendazole (TBZ). Linear sweep voltammetry (LSV) was used as the electrochemical sensing technique. The MSGC exhibited good performance in the detection of TBZ. A limit of detection of 0.1 µM with a sensitivity of 7.47 µA/µM.cm2 was obtained for the detection of TBZ using the LSV method. The MSGC also showed good selectivity for the detection of TBZ in the presence of various interfering compounds. The obtained results showed that MoS2 has good electrocatalytic properties. This motivated us to explore the catalytic properties of MoS2 in dye sensitized solar cells (DSSCs). Thus, we have fabricated DSSCs using MoS2 as a platinum-free counter electrode material. The MoS2 counter electrode-based DSSCs showed good power conversion efficiency of more than 5%. We believe that the present work is beneficial for the scientific community, and especially for research surrounding the design and fabrication of catalysts for electrochemical sensing and DSSC applications.

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.

Enhancing optoelectronic properties of phosphonic acid based dyes via donor unit variation: A DFT/TD-DFT investigation

In this work, nine phosphonic acid-based dyes adopting the structure D-π-A′-π-A were designed and examined using the density functional theory (DFT) approach to assess their potential application in dye-sensitized solar cells (DSSCs). By incorporating various donor moieties, including carbazole, triphenylamine, phenothiazine, phenoxazine, and coumarin, the relevant key parameters to short-circuit photocurrent density and open-circuit voltage of the designed dyes were assessed. These parameters include the driving force of electron injection (ΔGinj), the spontaneity of dye regeneration (ΔGreg), the charge transfer distance (DCT), the reorganization energies, and the nonlinear optical (NLO) properties were computed. All calculations were performed via the implicit CPCM method in chloroform as solvent medium. The calculated results reveal that the incorporation of different donor units resulted in a narrower bandgap, higher molar extinction coefficient, red-shift in the absorption spectra, better intramolecular charge transfer, and increase in light-harvesting efficiency for dyes where the donor unit is connected by the phenyl in contrast to the T-shaped structure where the donor unit is connected via the nitrogen atom. These findings offer valuable insights into optimizing the optoelectronic properties of phosphonic acid-based dyes for potential use in DSSCs.

Bismuth sulfide/carbon black: as a pt free and efficient counter electrode in DSSC

A hydrothermal method was utilized to synthesize microstructures of bismuth sulfide (Bi2S3) across a range of reaction temperatures, spanning from 140 to 180 °C. The impact of varying reaction temperatures on the structural, morphological, and optical properties of the deposited Bi2S3 material was thoroughly examined. The x-ray diffraction (XRD) patterns confirmed the presence of an orthorhombic crystal structure. The formation of intricate three-dimensional Bi2S3 microstructures was evident under field emission scanning electron microscopy (FESEM), with the reaction temperature playing a pivotal role in this process. Furthermore, Bi2S3-carbon black composites were employed as the counter electrode in dye-sensitized solar cell (DSSC) applications. The current density–voltage characteristics of the DSSCs revealed a clear correlation between photoconversion efficiency and the reaction temperature. Notably, the Bi2S3-carbon black film with a 1:1 ratio achieved a peak photoelectric conversion efficiency of 4.37 ± 0.01%. It also exhibited a short-circuit current density of 10.29 mA cm−2 and an open-circuit potential of 0.70 V. Future studies should explore the broader implications of Bi2S3-carbon black composites in various optoelectronic and photocatalytic devices. Secondly, while our findings provide valuable insights, a more in-depth understanding of the underlying mechanisms governing the enhanced photoconversion efficiency, especially with the 1:1 ratio of Bi2S3-carbon black, requires further exploration.

The significance of methoxy substitution and π-spacer arrangements on carbazole donor and furofuran π-spacer based promising sensitizers for dye sensitized solar cells

Utilizing computational techniques, twenty-four dyes were designed based on carbazole and furofuran (unsubstituted and methoxy substituted), cyanovinyl, and cyanoacrylic acid and optimized for dye-sensitized solar cell (DSSC) applications. The effect of π-spacers arrangement and the effect of substitution of methoxy group on both donor and π-spacer were investigated. From DFT analysis, oscillator strength (f), band gap (Eg) and energy level values are calculated and they demonstrate the intermolecular charge transfer (ICT) and charge separation. The TDDFT analysis was done to find efficient sensitizers with maximum absorption in the visible region. The free energy calculation was also performed, which revealed that all the designed dyes exhibit quick electron injection (ΔGinj) and dye regeneration (ΔGreg) processes. The influence of π-spacer arrangement and addition of methoxy group on both donor and π-spacers in optoelectronic properties, electrochemical properties, and other properties were thoroughly discussed and also analyzed to predict efficient sensitizer for DSSC application.