Efficient Dye-sensitized Solar Cells Research Articles

Influence of Plasmonic Au@Cl/N Co‐doped Carbon Dots on the Performance of Dye‐Sensitized Solar Cells

ABSTRACTThe synergistic influence of the LSPR (localized surface plasmon resonance) of gold nanoparticles (Au NPs) and the effect of nitrogen and chlorine co‐doped carbon dots (Cl/N‐CQDs) on dye‐sensitized solar cells (DSSCs) performance are investigated. The gold NPs are coated with a thin layer of Cl/N‐CQDs to produce the Au@Cl/N‐CQDs structure. DSSCs are fabricated by using Au@Cl/N‐CQDs as co‐sensitizer. The focus of this work is to examine the effects of plasmonic Au NPs and carbon dots in addition to their synergistic effect by capping the Au NPs with Cl/N‐CQDs, and track their influence in DSSCs. N719 as ruthenium‐based dye, and natural dyes including betanin, crocin, carthamin, curcumin, chlorophyll, mallow, and lawsone are selected and applied in the DSSCs co‐sensitized by Au@Cl/N‐CQDs. The power conversion efficiency (PCE) of DSSCs using all of the selected dyes is enhanced upon using the Au@Cl/N‐CQDs. It is due to the improvement in VOC (open circuit voltage) and JSC (short circuit photocurrent densities) relative to the use of dyes alone. Based on computational results, Au@Cl/N‐CQDs cause a red‐shift in comparison with pure dyes. The TD‐DFT (time‐dependent density functional theory) results show that the orbitals from the Au@Cl/N‐CQDs in dye/Au@Cl/N‐CQDs have contribution in most of the absorptions. In other words, electrons from HOMO (highest occupied molecular orbital) of Au@Cl/N‐CQDs is transferred to the LUMO (lowest unoccupied molecular orbital) of dye, in most cases.

Advancements in Carbazole-Based Sensitizers and Hole-Transport Materials for Enhanced Photovoltaic Performance

Carbazole-based molecules play a significant role in dye-sensitized solar cells (DSSCs) due to their advantageous properties. Carbazole derivatives are known for their thermal stability, high hole-transport capability, electron-rich (p-type) characteristics, elevated photoconductivity, excellent chemical stability, and commercial availability. This review focuses on DSSCs, including their structures, working principles, device characterization, and the photovoltaic performance of carbazole-based derivatives. Specifically, it covers compounds such as 2,7-carbazole and indolo[3,2-b]carbazole, which are combined with various acceptors like benzothiadiazole, thiazolothiazole, diketopyrrolopyrrole, and quinoxaline, as reported over the past decade. The review will also outline the relationship between molecular structure and power-conversion efficiencies. Its goal is to summarize recent research and advancements in carbazole-based dyes featuring a D-π-A architecture for DSSCs. Additionally, this review addresses the evolution of carbazole-based hole-transport materials (HTMs), which present a promising alternative to the costly spiro-OMeTAD. We explore the development of novel HTMs that leverage the unique properties of carbazole derivatives to enhance charge transport, stability, and overall device performance. By examining recent innovations and emerging trends in carbazole-based HTMs, we provide insights into their potential to reduce costs and improve the efficiency of DSSCs.

The Enhancement Light Absorption of ZnO-TiO2 Nanocomposite as Photoanode

ZnO nanomaterial in Dye Sensitized Solar cells (DSSC) has the disadvantage of low efficiency. The purpose of this study was to improve the DSSC efficiency of the ZnO photoanode. ZnO-TiO2 nanocomposites are used as photoanodes that can improve light absorption. ZnO-TiO2 nanocomposites can increase the performance efficiency of the solar cell compared to ZnO Pristine. This is due to the reduced recombination between ZnO/electrolyte and the increased lifetime of electrons because of the presence of electrons trapped in TiO2. The most optimal sample from this study was found in ZnO-TiO2 nanocomposite with a volume concentration ratio (85%-15%) because the efficiency DSSC increases almost 2 times.

Enhanced Efficiency of Dye-Sensitized Solar Cells Using Nitrogen-Titanium Dioxide Composites and Optimized Azo Dye Mixtures

In response to the increasing global energy demand, developing cost-effective and reliable renewable energy sources is crucial. Dye-Sensitized Solar Cells (DSSCs) have emerged as a promising alternative due to their low production cost, flexibility, and capability to operate under diffuse sunlight. This study aims to enhance the efficiency of DSSCs by incorporating Nitrogen-Titanium Dioxide (N-TiO2) composites synthesized via the Sol-Gel method [1]. The DSSCs were constructed using N-TiO2 composites in conjunction with VC, RP, and RM azo dyes. Nitrogen in the TiO2 matrix effectively reduced the band gap, leading to improved light absorption. The presence of Nitrogen dopants is expected to introduce additional energy levels within the TiO2 bandgap, enhancing light absorption and charge carrier separation, which are crucial factors for improved DSSC performance [2,3]. The current-voltage (I-V) characteristics of the DSSCs revealed significant variations in key performance metrics, including short circuit current (Isc), fill factor, and power conversion efficiency. Specifically, DSSCs utilizing N-TiO2 with VC-RP dye mixture achieved a higher efficiency of 0.349%, an Isc of 0.85 mA, and a fill factor of 44.59%, with Rs and Rsh values of 328.13Ω and 1637.18Ω, respectively [4]. These results underscore the potential of N-TiO2 composites, particularly when paired with optimized dye mixtures, to significantly enhance the electronic properties and overall efficiency of DSSCs.

Multi-synergy enabling Ni-doped MoS2@N-doped carbon composite as versatile catalysts toward hydrogen production and photovoltaics

Construction of efficient non-precious catalyst with desired chemical composition and well-defined nanostructure is of great essential to enhance the kinetics of hydrogen evolution reaction (HER) and triiodide (I3−) reduction reaction (IRR), which is conducive to promote the development of green hydrogen production and obtain impressive photovoltaic performance of dye-sensitized solar cells (DSSCs). Herein, ZIF-8 derived N-doped carbon (NC) wrapped with two-dimensional Ni-doped MoS2 nanosheets (Ni–MoS2@NC) are elaborately designed. The catalytic activity of Ni–MoS2@NC for HER and IRR are significantly improved by modifying electronic structure through heteroatom doping. The optimized Ni–MoS2@NC has lower overpotential of 122 mV at 10 mA cm−2 in comparison with counterpart. Meanwhile, the power conversion efficiency (PCE) of DSSCs based on Ni–MoS2@NC CE catalyst is comparable to that of Pt. Density functional theory (DFT) calculation is used to unveil the mechanism of Ni–MoS2@NC for alkaline HER and IRR, namely, the multi-synergy of various sites endows Ni–MoS2@NC with appropriate Gibbs free energy for H∗ adsorption and water dissociation energy, while the top and interfacial S sites of Ni–MoS2@NC are responsible for the adsorption and activation of I3−. Our work provides a feasible route to design efficient catalysts in the field of energy conversion and understand mechanism.

Novel platinum-free counter-electrode with PEDOT:PSS-treated graphite/activated carbon for efficient dye-sensitized solar cells

Novel platinum-free counter-electrode with PEDOT:PSS-treated graphite/activated carbon for efficient dye-sensitized solar cells

Exploring the potential of SnSe/PANi composite counter electrodes for improved efficiency in dye-sensitized solar cells

This paper investigates the synthesis and characterization of novel counter electrodes (CEs) for dye-sensitized solar cells (DSSCs), focusing on composite polyaniline (PANi) nanofibers integrated with tin selenide (SnSe). Three CEs, namely SnSe, PANi, and their composite, were prepared via facile hydrothermal and cyclic voltammetry methods and compared with a standard platinum (Pt) CE. The efficiencies obtained were 4.20 %, 5.63 %, 8.39 %, and 7.72 % for SnSe, PANi, SnSe/PANi, and Pt CEs, respectively. The improved efficiencies, particularly in the case of the SnSe/PANi composite, were attributed to increased short-circuit density of the composite sample. The materials and devices prepared in this study are characterized using various methods including FESEM, TEM, XRD, Raman and FTIR spectroscopies, EIS, Tafel, OCVD, IPCE and etc to support our proposed CE structure. Our findings demonstrate the promising potential of SnSe/PANi composite CEs in enhancing the performance and affordability of DSSCs.

Water as Dual-Function Plasticizer and Cosolvent in Gel Electrolytes for Dye-Sensitized Solar Cells.

This study presents a novel approach to developing eco-friendly dye-sensitized solar cells (DSSCs) using natural and renewable materials for gel polymer electrolytes (GPEs), reducing reliance on unsustainable solvents. Water is added to polar aprotic solvents, specifically ethylene carbonate/propylene carbonate (EC/PC), across various mass fractions (0:100 to 100:0). An amphiphilic hydroxypropyl cellulose (HPC) natural polymer is employed to formulate GPEs within this water-EC/PC cosolvent system, achieving successful gelation up to 50:50 mass fractions. Incorporating water reduced the gel strength and viscosity of the GPEs. Water acted as a plasticizer, enhancing the polymer chains mobility, and creating a more flexible and permeable structure. This increased ion diffusion coefficients and ion mobility, resulting in a maximum ionic conductivity of 18.17 mS cm-1. The highest efficiency achieved in DSSCs using these GPEs is 5.81%, with elevated short-circuit current density and reduced recombination losses. However, some compositions experienced syneresis, affecting their stability. The GPE with a 40:60 mass fraction exhibited superior long-term stability because it is free from syneresis, though it achieved a lower efficiency (4.83%), making it the best-performing sample. This work demonstrates the feasibility and benefits of using gel polymer electrolytes in an aqueous system, improving DSSC efficiency and sustainability.

Development of binary transition metallic selenide (NiSe/Co3Se4) hybrid counter electrode for highly efficient Pt-free dye-sensitized solar cells

Development of binary transition metallic selenide (NiSe/Co3Se4) hybrid counter electrode for highly efficient Pt-free dye-sensitized solar cells

Submicron-scale Au-decorated TiO2 mesoporous spheres for enhanced photon harvesting in DSSCs through near-field enhancement, light scattering, and dye loading

Light harvesting materials are crucial for capturing the sunlight in a device such as a solar cell for better efficiency. In this study, we developed high surface area, submicron-sized TiO2 spheres (MTS) incorporated with anisotropic Au nanoparticles (Au_MTS) to create highly light-absorbing photoanodes for enhanced dye-sensitized solar cell (DSSC) efficiency. The high surface area of MTS (∼125 m2/g) allows for increased dye-loading, while their submicron size (150–300 nm) provides superior light-scattering capabilities for significantly enhancing the photoanode’s light absorption. Furthermore, incorporating of anisotropic Au nanoparticles enables broadband surface plasmon resonance (SPR) coupling, synergistically boosting photon harvesting in the Au_MTS photoanodes. The interconnected tiny TiO2 nanoparticle network in MTS supports charge carrier generation and transport, providing ample sites for dye adsorption and efficient electron pathways. Au_MTS with varying amounts of Au nanoparticles synthesized by a greener microwave-assisted synthesis method and DSSC devices were fabricated and compared with devices made from pristine MTS and P25 nanoparticles. The optimal Au_MTS device, containing ∼1.3 wt% Au nanoparticles, achieved a maximum power conversion efficiency (PCE) of ∼7.7%, representing improvements of ∼40% and ∼60% over pristine MTS (PCE of ∼5.2%) and P25 nanoparticles (PCE of ∼4.71%), respectively. Overall, this work demonstrates the effectiveness of plasmonic mesoporous photoanodes in enhancing DSSC performance through improved photo response, light scattering, and dye loading.

Revolutionizing dye-sensitized solar cells: Chassalia curviflora fruit extract as photosensitizer and charge recombination inhibitor

The utilization of natural dyes from Chassalia curviflora (CCE), which were successfully extracted to provide bioactive chemicals for the development of dye-sensitized solar cells (DSSCs), is the main focus of this work. These CCEs efficiently absorb light and stop charge recombination in solar cells after being extracted using ethanol. The absorption properties of these natural dyes are discovered to be greatly influenced by the kind and concentration of CCE, with an absorption peak observed at 350 nm. The dyes’ improved adsorption properties on TiO2 are indicated by the presence of functional groups, bond stretching, and bending features, as confirmed by FTIR and UV–Visible spectroscopic investigations. In the DSSC design, these dyes have been effectively combined with an FTO substrate covered with TiO2, serving as a photoanode. The resultant solar cells, which comprise a graphite-based counter electrode, I−/I3− electrolyte, and photoanode, have a power conversion efficiency (PCE) of 0.49 %. The measurements for fill factor, Voc, and Jsc are 0.4761, 1.652 mA/cm2, and 0.52 V, in that order. The phytochemical components of the dye are shown to be crucial in trapping electrons and holes, hence reducing charge recombination and promoting enhanced charge transport towards the titanium dioxide transmission group finding is noteworthy. Furthermore, a dipping time analysis reveals that a 15-minute duration is optimal for achieving a 0.146 % photoelectric conversion efficiency in DSSCs utilizing CCE.

Enhancing dye-sensitized solar cells efficiency through organic dyes-sensitized holmium-doped TiO2/SnO2 nanocomposites blended with P3HT

The pursuit of sustainable energy solutions has spurred innovation in photovoltaic technology, with dye-sensitized solar cells (DSSCs) emerging as promising contenders. This study presents a novel approach leveraging holmium-doped TiO2/SnO2 nanocomposites sensitized with organic dyes, Arsenazo-III, carminic acid, and dithizone, blended with poly (3-hexylthiophene) (P3HT). Through meticulous characterization and analysis, key parameters including short-circuit current density (Jsc), open-circuit voltage (Voc), fill factor (FF), and overall percent efficiency (%) were scrutinized to evaluate photovoltaic performance comprehensively. Absorption spectra analysis facilitated the calculation of band gaps, revealing a significant reduction from 3.10 eV in pure Titania (TiO2) nanoparticles to 2.72 eV upon doping with Holmium and coupling with SnO2. Notably, Arsenazo-III dye-sensitized holmium-doped TiO2/SnO2 nanocomposites exhibited highest power conversion efficiency, achieving a promising efficiency of 2.10 %, which marked a significant improvement over the reference device (0.82 %). This improvement is attributed to the synergistic effects of holmium dopant incorporation and SnO2 interaction, enhancing light responsiveness. The findings not only validate the efficacy of nanohybrid assemblies but also contribute valuable insights to solar cell technology advancement.

Transformative and sustainable approach to waste plastic mixture valorization

The development of innovative methods for waste plastic valorization can benefit the environment and economy. In this study, the full spectrum of products (gas, oil, and solid products) resulting from the pyrolysis–reforming of a plastic mixture functioned as precursors of value-added products: 1) ethylene–propylene copolymers, 2) polyacrylonitrile (PAN)-based carbon nanofibers (CNFs), and 3) carbon quantum dots (CQDs). The CNFs were subsequently applied as supercapacitor electrodes, whereasthe CQDs acted as co-sensitizers for the primary sensitizer, N3, in dye-sensitized solar cells (DSSCs). Adding oil to PAN increased the specific capacitance of the CNFs by 46.12% to 226.64F/g, compared with that of pure PAN CNFs. With the aid of CQDs, the short-circuit current density and photo-conversion efficiency of DSSCs increased by 25.89% and 17.08%, respectively. Mechanisms associated with the integrated valorization pathway were proposed.

How to choose proper electron acceptor groups for highly efficient copper electrolyte-based dye-sensitized solar cells?

A better understanding of electron-accepting groups (EAGs) is important for the development of potentially efficient dyes. Density functional theory (DFT) and time-dependent DFT were employed in this study to investigate a variety of dyes derived from XY1b (11.8 %) in conjunction with prominent EAGs including 2-cyano-3-phenylacrylic acid (CPA), 2-cyano-acrylic acid (CA), and benzoic acid (BA). Various critical parameters pertaining to short-circuit current density (Jsc) and open-circuit photovoltage (Voc) were calculated, including light-harvesting ability, conduction band energy shift, dye-[Cu(tmby)2]2+ interaction, dye aggregation, and charge recombination, in order to illustrate the advantages and limitations of these EAGs. The findings indicate that dyes based on CA demonstrate a redshifted absorption spectrum, stronger electronic coupling with TiO2 conduction band, extended excited state lifetime, and enhanced dye regeneration driving force, resulting in higher Jsc compared to CPA and BA-based dyes. Regarding Voc, CA-based dyes show an increased conduction band energy shift due to their larger vertical dipole moment and reduced charge recombination with [Cu(tmby)2]2+. Additionally, it is suggested that future studies on structure–property relationships should prioritize identifying the optimal dye conformation, as it significantly influences adsorption configuration and vertical dipole moment. Overall, among the commonly utilized EAGs, CA stands out for its ability to enhance Jsc, Voc, and adsorption stability over CPA and BA-based dyes.

Enhanced efficiency, electron lifetime, and eco-friendliness of dye-sensitized solar cells using nanofibrous TiO2/ZnO composite photoanodes and natural anthocyanin sensitizer

Semiconductor is the main part of the photoanode in dye-sensitized solar cells (DSSCs). In this study, an evaluation was conducted on two different morphological shapes of TiO2/ZnO semiconductors, namely nanoparticles (NPs) and nanofibers (NFs), to enhance the efficiency of DSSCs. The nanofibrous semiconductors were fabricated using the electrospinning technique. Furthermore, a natural sensitizer, anthocyanin dye, was used to promote the environmental friendliness of the fabricated cells. These cells were then compared to those that used a synthetic dye known as N719 to determine their efficiencies. The UV-vis results confirmed the extraction of anthocyanin from black plum fruits (Syzygium cumini). The structural characteristics of the composites were examined using XRD, FE-SEM, and BET experiments. The XRD results revealed that the anatase phase of TiO2 was dominant in the crystal structure of the semiconductors, while the crystallite sizes of the composites were 25.04 nm and 12.24 nm in NPs and NFs forms, respectively. The FE-SEM analysis revealed the formation of quasi-spherical NPs with an average diameter of 48.26 ± 17.75 nm and NFs with an average diameter of 153.99 ± 26.18 nm. The BET results showed that the surface characteristics of the nanocomposite were enhanced by changing the shape from NPs to NFs. Photovoltaic studies showed that utilizing NFs semiconductors in the photoanodes of DSSCs resulted in increased conversion efficiency of light to electricity. The results of the sun simulator studies confirmed that the use of natural dye led to a decrease in the effectiveness of the DSSCs. This phenomenon can be attributed to the weaker binding of the natural dye to the photoanodes. Furthermore, the EIS investigations illustrated that the electron lifetime in the natural dye is more than twice that of N719, leading to a reduced rate of electron recombination in the Syzygium cumini extract. The TiO2/ZnO NFs photoanodes exhibited superior performance compared to their nanoparticle counterparts in DSSCs. Their high surface area promoted superior dye adsorption and light absorption. Moreover, the interconnected nanofiber network facilitated efficient electron transport, minimizing recombination losses. Increasing the binding strength of the chosen natural dye to the photoanode will also make the cells more environmentally friendly and improve their ability to produce electricity.

Enhanced efficiency of dye-sensitized solar cells utilizing natural dyes: a breakthrough with FTO/TiO2/Nd2Ru2O7/hibiscus configuration

Enhanced efficiency of dye-sensitized solar cells utilizing natural dyes: a breakthrough with FTO/TiO2/Nd2Ru2O7/hibiscus configuration

Influence of terminal moiety on PCE of DSSCs: An In Silico study based on triazatruxene-benzothiadiazole dye

Our study utilized an experimentally synthesized dye as a reference molecule, employing a donor-π linker-acceptor (D-π-A) framework for organic solar cells. The molecule featured a triazatruxene group linked with alkyl branches as the donor and ethynyl benzoic acid as the acceptor, connected through a derivative of benzothiadiazole as the π linker. To improve optoelectronic and photovoltaic properties, ten theoretically designed dyes (ZA1–ZA10) are proposed, differing from the reference (R) by modifying the terminal acceptor moiety. Various quantum analyses, including frontier molecular orbitals, optical properties, reorganization energies, binding energies, transition density matrices (TDM), molecular electrostatic potential (MEP), dipole moment, and density of states were carried out at DFT/B3LYP/6-31G(d,p). Ground state geometries revealed a co-planar morphology in ZA1–ZA10, facilitating efficient charge transportation. TDM and MEP illustrated improved electronic transitions in the excited states. Computational analyses revealed superior photovoltaic properties of ZA1–ZA10. Notably, ZA5 exhibited the most significant redshift (1021 nm) in absorption, lowest bandgap (1.44 eV), smallest transition energy (1.21 eV), least binding energy (0.23 eV), and improved charge mobilities. Results from the adsorption of ZA1-ZA10 on the TiO2 layer confirmed their anchoring potential and effective injection of electrons to anatase (TiO2)9. These significant outcomes promise the potential and novelty of our designed dyes for higher power conversion efficiencies (PCE) in dye-sensitized solar cells (DSSCs).

Enhanced performance of dye-sensitized solar cells via anthocyanin, chlorophyll, benzothiadiazole and diphenylacridine co-sensitizers and amine-based co-adsorbents

Anthocyanin (ANT) and chlorophyll (CHL) natural dyes extracted from blue butterfly pea flowers and spinach leaves and two synthetic metal-free dyes (BIM33 and C1) were evaluated as sensitizers/co-sensitizers in dye-sensitized solar cells (DSSCs). To suppress the possible dye aggregation, triethylamine (TEA) and diethylenetriamine (DETA) were utilized as alternative co-adsorbents to the commonly used chenodeoxycholic acid (CDCA). Furthermore, CHL, BIM33, and C1 were co-sensitized with ANT to achieve panchromatic light absorption and, hence, enhance the photovoltaic performance. Therefore, the power conversion efficiencies (PCEs) of DSSCs based on the dyes were significantly improved from 1.19–5.01 % to 2.39–6.31 % by the co-sensitization and utilization of co-adsorbents. Meanwhile, the efficiencies of DSSCs based on TEA or DETA were superior to those based on CDCA under the same conditions. This study provides effective strategies for improving the performance of DSSCs based on environment-friendly dyes.

Optical Study on Co-Sensitization of Betanin Dye with Cadmium Sulfide to Fabricate Dye Sensitized Solar Cell

Natural dyes are low-cost, eco-friendly, readily available and have optical characteristics which render them useful in energy research. The titanium tetra isopropoxide precursor can be employed using sol-gel synthesis to get titanium dioxide nanoparticles (TiO2 NPs). The FESEM analysis confirmed the deposition of TiO2 NPs on Indium Tin Oxide (ITO) substrate, which is necessary for the photo-conversion mechanism to produce electricity. One of the natural dyes that is extracted from red beets is known as betanin dye (Bd). Due to their aligned energy levels, Bd and cadmium sulfide (CdS) are used together to provide effective optical characteristics, making them suitable as dye sensitizers. The presence of Cd-S, C-N and hydroxyl groups assigned to 500, 1633, and 3300 cm-1 respectively, was demonstrated by the FTIR analysis. The energy gap of 2.16, 2.13 and 2.2 eV for Bd, CdS and Bd-CdS composite was estimated using Tauc's plot and UV-visible spectra demonstrated maximum absorbance at 485, 510 and 528 nm, respectively. The Bd absorbs broad light in visible region due to the addition of CdS. The major charge-transport phenomenon in dye-sensitized solar cells (DSSC) involves an increase in photo-current density, due to its luminous nature. However, the recombination of charge carriers prevents the overall performance of the DSSCs. The power conversion efficiency of the DSSC constructed from Bd dye and Bd-CdS composite was 0.234% and 0.367%, respectively. This optical investigation suggests co-sensitization as a sure-fire method to improve the efficiency of DSSCs extracted from natural dyes, making them reliable for future indoor applications.

Pyrazine-Based Aromatic Dyes as Novel Photosensitizers with Improved Conduction Band and Photovoltaic Features: DFT Insights for Efficient Dye-Sensitized Solar Cells

Dye-sensitized solar cells (DSSCs) have garnered significant attention due to their exceptional ability to convert solar energy into electricity at a relatively low cost. Novel organic photosensitizers (FZB1-FZB9) from the pyrazine-based aromatic dye (E)-3-(5-(2,3-bis(40-(diphenylamino)-[1,10-biphenyl]-4-yl)-7 (trifluoromethyl)quinoxalin-5-yl)thiophen-2-yl)-2-cyanoacrylic acid (TPPF) have been quantum chemically modeled for their application in dye-sensitized nanocrystalline TiO2 solar cells (DSSCs). The electrochemical and photovoltaic features of modeled dyes are investigated by performing DFT insights, i.e. FMOs, absorption maxima, DOS, TDM, NBO, exciton and binding energy, radiative lifetime analysis (ꚍ), electron-injection (Δ G inject ) and regeneration analysis ( Δ G dye regen )@TiO2. FMO analysis confirmed the better electron injection as HOMO of designed dyes was found to be more positive than redox potential I/I3 (-4.8 eV), and the LUMO appeared more negative than the conduction band of TiO2 (-4.0 eV). The modeled photosensitizers exhibited red shift λmax from 338-494 nm with a lower energy gap from 5.62 eV in FZB (R) to 5.17 eV in FZB9. Bridging modification reduces the exciton and binding energy for designed dye FZB9 and FZB7 compared to reference FZB. The designed dyes appeared with a lower radiative lifetime of up to 1.32 than the reference dye of 1.63, better light harvesting efficiency (LHE), and the highest NBO charge on bridges of designed photosensitizers for enhanced light emitting efficiency. The investigated dyes exhibited more negative values for electron injection, i.e. −0.003 and the highest values of dye regeneration ( Δ G regedye regen ) up to 11.717, which unveils innovative and effective injection of electrons toward semiconductor TiO2. Among all dyes, FZB8 proved best with the novel bridging modification that enables quick charge transfer as exhibited the lowest gap (5.17 eV), lowest excitation energy, better LHE, highest charge on LUMO and more negative electron injection (Δ G inject ) . The outcomes of this computational study confirmed that this research established a new benchmark for achieving novel and efficient photosensitizers, thus recommending them for future DSSC applications.