Photovoltaic Efficiency Research Articles

A Lightweight Hydrogel System for Passive Cooling of Solar Cells

AbstractThe power conversion efficiency (PCE) of photovoltaics (PVs) or solar cells is significantly affected by the temperature. Under 1‐sun solar irradiance, the PV temperature can reach up to 65–70 °C; consequently, the PCE and power output can be reduced by as much as 18%. Herein, highly efficient PV passive cooling based on thermoresponsive poly(N‐isopropylacrylamide) (PNIPAM) semi‐interpenetrating polymer networks (semi‐IPNs) containing poly(vinyl alcohol) (PVA), poly(ethylene glycol) (PEG), or polyacrylamide (PAM), is demonstrated. Crucially, the measurements of water release ratio and differential thermal analysis (DTA) reveal that the cooling performance of hydrogels not only depends on how much water they absorb but also on how fast they can release water. The DTA experiments allow the quantification of specific cooling power (SCP). The optimal composition of PNIPAM/PAM hydrogels with 15 wt.% PAM shows the largest swelling ratio of 30 and highest SCP of 1.86 W g−1. Employed in the cooling application of silicon PV cells, a large temperature reduction of 23 °C is achieved (from 70 to 47 °C), resulting in a relative increase in PCE by 12.3%. Remarkably, only 5.1 kg m−2 of the hydrogels is required, 90% lower than what is typically required of phase change materials for passive PV cooling.

Advancements in photovoltaic efficiency: The role of fluorine-doped CZTS in homojunction solar cells

Advancements in photovoltaic efficiency: The role of fluorine-doped CZTS in homojunction solar cells

UV degradation analysis of TOPCon cells

In the field of photovoltaics (PVs), tunnel oxide passivating contacts (TOPCon) cells have emerged as one of the mainstream cell structures adopted by PV module manufacturers, primarily due to their high photovoltaic conversion efficiency and excellent low-light performance. Ensuring the long-term reliability of TOPCon cells and modules is crucial, and the ultraviolet-light (UV) test serves as an essential method for assessing this reliability. By comparing the electrical performance parameters of TOPCon cells produced by a first-tier solar cell manufacturer before and after the UV test, it was observed that the electrical performance of both the front and rear sides degraded post-test. Notably, the rear side of the cell exhibited greater sensitivity to UV irradiation, with more pronounced degradation. When similar tests were conducted on cells with different passivation processes, UV degradation was still evident but varied in severity. This suggests that mass-produced TOPCon cells currently face issues with UV degradation, which can be mitigated by optimizing the thickness or refractive index distribution of the passivation layer. The UV resistance of the front side can be enhanced by adjusting the number of atomic layer deposition aluminum oxide cycles to modify the layer thickness and the structural composition of silicon nitride (SiNx). Similarly, the UV resistance of the rear side can be improved by optimizing the number, thickness, and refractive index of SiNx layers. These adjustments are essential for maintaining high double-sided power output in TOPCon cells.

Outlet Configuration of a Reversed Circular Flow Jet Impingement Photovoltaic Thermal (PVT)

The utilization of the jet impingement technique is a prevalent approach in enhancing the efficiency of photovoltaic thermal (PVT) collector through the augmentation of heat transfer rate. The present work introduces a novel approach known as the reverse circular flow jet impingement (RCFJI) on a PVT collector. The performance analysis of the PVT collector was assessed through the utilization of CFD simulation. The RCFJI was installed to a jet plate which incorporates 36 holes. The holes were positioned at a spacing of 113.4 mm (x-axis) and 126 mm (y-axis). The air outlet channel of the jet plate has been configured into four different configurations: one hole (1h), three holes (3h), four holes (4h) and five holes (5h) to analyze the best outlet configuration leading to the highest energy performance. The simulation evaluation encompassed a range of solar irradiance spanning from 600 W/m<sup>2</sup> to 900 W/m<sup>2</sup>, while the mass flow rates varied from 0.01 kg/s to 0.14 kg/f for each geometrical design. Based on the research, the configuration that records the highest efficiency was 1h. The maximum photovoltaic efficiency recorded was 11.38% at 600 W/m<sup>2</sup> and mass fl ow rate of 0.14 kg/s. While the maximum thermal efficiency was 63.2% at solar irradiance 900 W/m<sup>2</sup> and mass flow rate of 0.14 kg/s.

Lattice-mismatched and twisted multi-layered materials for efficient solar cells

We argue that alternating-layer structures of lattice mismatched or misaligned (twisted) atomically-thin layers should be expected to be more efficient absorbers of the broad-spectrum of solar radiation than the bulk material of each individual layer. In such mismatched layer-structures the conduction and valence bands of the bulk material, split into multiple minibands separated by minigaps confined to a small-size emerging Brillouin zone due to band-folding. We extended the Shockley-Queisser approach to calculate the photovoltaic efficiency for a band split into minibands of bandwidth ΔEand mini-gaps δGto model the case when such structures are used as solar cells. We find a significant efficiency enhancement due to impact ionization processes, especially in the limit of small but non-zero δG, and a dramatic increase when fully concentrated Sun-light is used.

Enhancing organic SCs efficiency with CSi quantum dots in A-π-D architectures.

This study explores the optoelectronic and photovoltaic potential of acceptor-π-donor (A-π-D) architectures utilizing CSi quantum dots (CSiQDs) through a combination of density functional theory (DFT) and time-dependent DFT (TDDFT). We examined two key structural configurations: C-C and Si-C conformers. In these systems, CSiQDs serve as the acceptor, C4H3SF as the π-bridge, and 3 × (C4H4O) as the donor. Despite slight structural distortions in the C-C conformer, all configurations demonstrated reliable energetic stability, indicating their robustness. A notable finding of this study is the effect of solvents on the HOMO-LUMO (H-L) energy gap. Our results show that solvents increase the H-L gap for C-C conformers while reducing it for Si-C conformers, highlighting the flexibility of Si-C bonds compared to the rigidity of C-C bonds. This structural adaptability of Si-C conformers opens new possibilities for tuning optoelectronic properties in response to environmental conditions. Optical analysis revealed a substantial red shift in the absorption spectra in the presence of a solvent, which enhances light absorption in the visible range-a crucial aspect for photovoltaic efficiency. Furthermore, the C-C conformers exhibited strong open-circuit voltage (Voc), while lower exciton binding energies in both conformers indicate potential for improved charge separation and transport. The ability to tailor optoelectronic properties through solvent interactions and the demonstrated stability of these configurations position them as strong candidates for next-generation energy harvesting technologies.

Strain Analysis of Membrane Structures for Photovoltaic Integration in Built Environment

The integration of photovoltaic (PV) systems into tensioned membrane structures presents a significant advancement for sustainable applications in the built environment. However, a critical technical challenge remains in the substantial strains induced by external loads, which can compromise both PV efficiency and the structural integrity of the membrane. Current design methodologies prioritize stress, deflection, and ponding analysis of tensioned membranes. Strain behavior of whole structures, a key factor for ensuring long-term performance and compatibility of PV-integrated membranes, has been largely overlooked. This study addresses this gap by examining the whole membrane structure designed for PV integration, with the aim of optimizing the membrane to provide suitable conditions for efficient energy transfer while minimizing membrane strains. For this purpose, it provides a comprehensive strain analysis for full-scale hyperbolic paraboloid (hypar) membrane structures under various design parameters and external loads. Employing the Finite Element Method (FEM) via Sofistik software, the research examines the relationship between load type, geometry, material properties, and patterning direction of membranes to understand their performance under operational conditions. The findings reveal that strain behavior in tensioned membrane structures is strictly influenced by these parameters. Wind loads generate significantly higher strain values compared to snow loads, with positive strains nearly doubling and negative strains tripling in some configurations. Larger structure sizes and increased curvature amplify strain magnitudes, particularly in parallel patterning, whereas diagonal patterning consistently reduces strain levels. High tensile-strength materials and optimized prestress further reduce strains, although edge type has minimal influence. By systematically analyzing these aspects, this study provides practical design guidelines for enhancing the structural and operational efficiency of PV-integrated tensioned membrane structures in the built environment.

The BeP2 monolayer exhibits ultra-high and highly anisotropic carrier mobility and 29.3% photovoltaic efficiency.

Two-dimensional materials with a combination of a moderate bandgap, highly anisotropic carrier mobility, and a planar structure are highly desirable for nanoelectronic devices. This study predicts a planar BeP2 monolayer with hexagonal symmetry that meets the aforementioned desirable criteria using the CALYPSO method and first-principles calculations. Calculations of electronic properties demonstrate that the hexagonal BeP2 monolayer is an intrinsic semiconductor with a direct band gap of approximately 0.94 eV and this direct bandgap characteristic is maintained under strain. The mobilities of hexagonal BeP2 are electron-dominated, reaching ∼105 cm2 V-1 s-1, which is two orders of magnitude higher than the mobility of holes. The high carrier mobility results from the small deformation potential constant, which arises from the unique decoupling behavior of electrons in the valence and conduction bands. Furthermore, our calculations reveal that the photovoltaic efficiency of hex-BeP2 is as high as 29.3%, which is comparable to those of well-known thin-film solar cell absorbers, thanks to its high visible light absorption coefficient of ∼105 cm-1 and its direct bandgap feature.

Physical origin and control of exciton spatial localization in high-κ MOene monolayers under external perturbations

Two-dimensional (2D) materials hold great promise for the next-generation optoelectronics applications, many of which, including solar cell, rely on the efficient dissociation of exciton into free charge carriers. However, photoexcitation in atomically thin 2D semiconductors typically produces exciton with a binding energy of ∼500 meV, an order of magnitude larger than thermal energy at room temperature. This inefficient exciton dissociation can limit the efficiency of photovoltaics. In this study, employing the first principles approach-DFT, GW + BSE, and analytical model, we demonstrate the role of asymmetric halogenation, dielectric environment, and magnetic field in 2D Ti2O MOene as an efficient strategy for regulating exciton binding energy (EBE) towards spontaneous exciton dissociation. Our study goes beyond the exciton ground state and quantifies the degree of spatial delocalization of exciton in excited states as well. We determine the quantitative impact of varying dielectric screening and magnetic field strength on EBE for different excited states (1 s, 2 s, 3 s, 4 s, and so on). Importantly, we reveal the significant role of orbital orientation (whether in-plane or out-of-plane) and symmetry (related to the angular momentum quantum number) in understanding the spatial localization of excitons and their binding energy. Additionally, a high dielectric constant in 2D MOene enables easier exciton dissociation, similar to that observed in 3D bulk semiconductors, while also harnessing the advantages of 2D materials. This makes it an effective material that combines the best of both 3D bulk and 2D structures. The study offers a promising strategy for designing next-generation optoelectronic devices.

Coplanar Dimeric Acceptors with Bathochromic Absorption and Torsion-Free Backbones through Precise Fluorination Enabling Efficient Organic Photovoltaics with 18.63% Efficiency.

Giant dimeric acceptors (GDAs), a sub-type of acceptor materials for organic solar cells (OSCs), have garnered much attention due to the synergistic advantages of their monomeric and polymeric acceptors, forming a well-defined molecular structure with a giant molecular weight for high efficiency and stability. In this study, for the first time, two new GDAs, DYF-V and DY2F-V are designed and synthesized for OSC operation, by connecting one vinylene linker with the mono-/di-fluorinated end group on two Y-series monomers, respectively. After fluorination, both DYF-V and DY2F-V exhibit bathochromic absorption and denser packing modes due to the stronger intramolecular charge transfer effect and torsion-free backbones. Through precise fluorination, the DYF-V-based devices exhibit the highest performance of 18.63% among the GDA-based OSCs, outperforming its non-fluorinated counterpart, DY-V-based ones (16.53%). Theoretical and morphological results demonstrate that proper fluorination in DYF-V-based devices strengthens intra/intermolecular interactions for enhanced crystallinity, superior phase segregation, and less energy disorder, which is beneficial for fast exciton dissociation, rapid carrier transport, and suppressed charge recombination. The work demonstrates that proper fluorination on GDAs with rigid coplanar backbones is effective for broader photon harvesting, stronger packing, and robust stability in GDA-based OSCs.

Leveraging Multilayer Hole Selective Layers to Boost Organic Photovoltaic Power Conversion Efficiency

Leveraging Multilayer Hole Selective Layers to Boost Organic Photovoltaic Power Conversion Efficiency

Enhancing photovoltaic efficiency in BDTF-based donor polymer solar cells: insights from structural modifications

Polymer solar cells (PSCs) have gained attention for their flexibility, low cost, lightweight properties, and suitability for large-scale production of renewable energy. Typically, PSCs utilize bulk heterojunction (BHJ) active layers composed of blended electron donor and acceptor materials. Improving the efficiency of PSCs involves developing new donor polymers through precise monomer design and optimizing side-chain engineering to enhance properties such as solubility, molecular packing, and electron affinity. Fluorinated benzodithiophene (BDTF) and thiophene-dione-based acceptor units have demonstrated exceptional performance in non-fullerene PSCs with Y6BO as the acceptor. This study focuses on incorporating a linear alkyl chain, 5-((4,5-dioctylthiophen-2-yl)methylene)-4H-cyclopenta[c]thiophene-4,6(5H)-dione (TIND-DOT), into BDTF-based polymers to evaluate their photovoltaic properties using devices structured as ITO/ZnO/TIND-DOT-BDTF:Y6BO/MoO3/Ag giving maximum PCE of 6.55%. The research explores D-A combinations to assess their impact on optoelectronic and photovoltaic performance, highlighting the potential of modifying thiophene-dione core units as acceptors in promising donor materials for advancing PSCs.

Few-Layered Black Phosphorene as Hole Transport Layer for Novel All-Inorganic Perovskite Solar Cells.

The CsPbBr3 perovskite exhibits strong environmental stability under light, humidity, temperature, and oxygen conditions. However, in all-inorganic perovskite solar cells (PSCs), interface defects between the carbon electrode and CsPbBr3 limit the carrier separation and transfer rates. We used black phosphorus (BP) nanosheets as the hole transport layer (HTL) to construct an all-inorganic carbon-based CsPbBr3 perovskite (FTO/c-TiO2/m-TiO2/CsPbBr3/BP/C) solar cell. BP can enhance hole extraction capabilities and reduce carrier recombination by adjusting the interface contact between the perovskite and the carbon layer. Due to the coordination of the energy structure related to interface charge extraction and transfer, BP, as a new type of hole transport layer for all-inorganic CsPbBr3 solar cells, achieves a power conversion efficiency (PCE) that is 1.43% higher than that of all-inorganic carbon-based CsPbBr3 perovskite solar cells without a hole transport layer, reaching 2.7% (Voc = 1.29 V, Jsc = 4.60 mA/cm2, FF = 48.58%). In contrast, the PCE of the all-inorganic carbon-based CsPbBr3 perovskite solar cells without a hole transport layer was only 1.27% (Voc = 1.22 V, Jsc = 2.65 mA/cm2, FF = 39.51%). The unencapsulated BP-based PSCs device maintained 69% of its initial efficiency after being placed in the air for 500 h. In contrast, the efficiency of the PSC without HTL significantly decreased to only 52% of its initial efficiency. This indicates that BP can effectively enhance the PCE and stability of PSCs, demonstrating its great potential as a hole transport material in all-inorganic perovskite solar cells. BP as the HTL for CsPbBr3 PSCs can passivate the perovskite interface, enhance the hole extraction capability, and improve the optoelectronic performance of the device. The subsequent doping and compounding of the BP hole transport layer can further enhance its photovoltaic conversion efficiency in PSCs.

A comprehensive SCAPS-1D simulation study on the photovoltaic properties and efficiency enhancement of CH3NH3PbCl3 perovskite solar cells

Abstract Recent progress in lead (Pb) halide perovskites has inspired much research into economical solar cells, focusing on critical issues of stability and toxicity. This study investigates the performance of perovskite solar cells (PSCs) by simulating the impact of a methylammonium lead chloride (CH3NH3PbCl3) layer as the absorber material using the SCAPS-1D simulator. The first comprehensive study of this material examines the role and configuration of the Electron Transport Layer (ETL) and Hole Transport Layer (HTL), as well as the absorber layer, on solar cell performance. The ETLs used in the device optimization are ZnO, SnO2, IGZO, and CdS; the HTL is CuO; and the front and back contacts are Au and Ni, respectively. The study highlights CuO as the optimal HTL for CH3NH3PbCl3, delivering power conversion efficiencies (PCEs) of 16.10%, 16.06%, 16.05%, and 14.41% with ZnO, SnO2, IGZO, and CdS as ETLs, respectively. The performance of these device architectures is significantly influenced by factors such as defect density, absorber layer thickness, ETL thickness, and the combination of different ETLs and CuO HTLs. Furthermore, this study elucidates the impact of absorber and HTL thickness on key photovoltaic parameters, such as VOC, JSC, FF, and PCE. Also, we have discussed the VBO, and CBO for different ETLs. Additionally, we examine the effects of series and shunt resistance, operating temperature, quantum efficiency (QE), capacitance-voltage characteristics, generation and recombination rates, and current density-voltage (J-V), analysis of absorption data, and impedance analysis behavior on achieving the highest efficiency of the device. This comprehensive study provides critical insights into designing cost-effective, high-performance PSCs, and advancing the development of next-generation photovoltaic technologies.

Boosting the Mechanical Stability and Power Output of Intrinsically Stretchable Organic Photovoltaics with Stretchable Electron Transporting Layer

AbstractIntrinsically stretchable organic photovoltaics (IS‐OPVs) are emerging as power sources for wearable technologies, enabling seamless integration into flexible and stretchable systems. A key feature of IS‐OPVs is the potential for increased power output as the photoactive area expands during stretching. However, current mechanical performance and stability still fall short of meeting the demands for practical applications. To overcome this limitation, the study introduces, for the first time, a polymer:gel blend system as a highly stretchable electron transporting layer (ETL), which significantly enhances both the power output and mechanical stability of IS‐OPVs. This novel ETL plays a pivotal role in dissipating mechanical stress and protecting the brittle underlying layers. By incorporating this stretchable ETL, the device stretchability is reinforced by introducing the stretchable ETL, thereby maintaining the initial power conversion efficiency under 20% strain. As a result, the maximum power output substantially increases by 23%, from 0.28 to 0.35 mW, under large strain, while devices with conventionally brittle ETLs caused a 33% reduction in power output. This study thus offers a pathway toward durable and efficient stretchable photovoltaics.

Engineering Cascade Bio-solar Cells Inspired by the Z-Scheme of Oxygenic Photosynthesis: Layered Chlorophyll and Bacterio-chlorophyll Derivatives.

The natural Z-scheme of oxygenic photosynthesis efficiently drives electron transfer from photosystem II (PSII) to photosystem I (PSI) via an electron transport chain, despite the lower energy levels of PSII. Inspired by this sophisticated mechanism, we present a layered cascade bio-solar cell (CBSC) that emulates the Z-scheme. In this design, chlorophyll derivatives (Chl) act as PSI analogs, while bacteriochlorophyll derivatives (BChl) serve as PSII analogs in the active layer. The resulting photocurrent, prominently detected in the near-infrared region, is validated through external quantum efficiency measurements. Sub-nanosecond transient absorption spectroscopy reveals a prolonged charge transfer (CT) state from BChl to Chl (Chl-/BChl+ species) compared to the reverse direction (Chl+/BChl- species). This asymmetry highlights a dominant electron flow from BChl (PSII analog) to Chl (PSI analog) under simultaneous excitation, effectively replicating the natural Z-scheme electron transfer. These findings represent a significant advance in the design of bio-inspired solar cells, paving the way for artificial photosynthesis systems and offering profound insights into improving photovoltaic theory and efficiency.

Donor-Interacting Arylated Carbazole Self-Assembled Monolayer Enables Highly Efficient and Stable Organic Photovoltaics.

Carbazole-derived self-assembled monolayers (SAMs) are promising materials for hole-extraction layer (HEL) in conventional organic photovoltaics (OPVs). Here, a SAM Cbz-2Ph derived from 3,6-diphenylcarbazole is demonstrated. The large molecular dipole moment of Cbz-2Ph allows the modulation of electrode work function to facilitate hole extraction and maximize photovoltage, thus improving the OPV performance. Additionally, the flanking aryls of Cbz-2Ph help establish CH-π interactions for forming a dense and well-organized SAM HEL and exhibit stronger van der Waals interactions with the donor PM6 than acceptor BTP-eC9. The stronger SAM-donor interactions modulate the PM6 distribution in PM6:BTP-eC9 bulk-heterojunction film, leading to PM6 enrichment near HEL to facilitate efficient hole extraction to the ITO anode in conventional p-i-n OPVs. Consequently, binary PM6:BTP-eC9-based devices incorporating the Cbz-2Ph HEL demonstrate an impressive efficiency of 19.18%. These cells also showcase excellent operational stability, with a T80 lifetime of ≈1260 h at the maximum power point, over 10 times longer than those using the traditional PEDOT:PSS HEL (T80 ≈96h). Furthermore, the universal applicability of Cbz-2Ph as a HEL is evident through its successful implementation in PM6:BTP-eC9:L8-BO-F-based ternary devices and PM6:BTP-eC9-based printed OPV devices, achieving a PCE of 19.30% and 16.96%, respectively.

Recent Advances in Polymorphism of Organic Solar Cells.

As organic solar cells (OSCs) achieve notable advancements, a significant consensus has been highlighted that the device performance is intricately linked to the active layer morphology. With conjugated molecules being widely employed, intermolecular interactions exert substantial influence over the aggregation state and morphology formation, resulting in distinct molecular packing motifs, also known as polymorphism. This phenomenon is closely associated with processing conditions and exerts a profound impact on functional properties. Consequently, understanding the mechanisms underlying polymorphism formation and establishing a definitive correlation between polymorphism and photophysical behavior is crucial for driving high-performance OSCs. In this review, a comprehensive synthesis of recent developments is provided and emphasizing its pivotal role in the field of OSC polymorphism. The thermodynamic and kinetic principles governing polymorphism formation are examined. Then, representative polymorphisms are classified in OSC materials, segmenting them into homopolymers, copolymers, and IDTT- and BTP-based small molecules. Additionally, prevalent strategies are evaluated for manipulating polymorphism. This review culminates with an analysis of the critical effects of polymorphism on OSCs, including charge carrier characteristics, photovoltaic efficiency, and long-term stability. By offering novel perspectives and practical insights, this work seeks to guide future efforts in the morphological optimization of high-efficiency OSCs.

A Study on the Performance of Soiled Solar Photovoltaic Panels at Different Tilt Angles in Al Seeb, Oman

Climate and weather conditions greatly affect photovoltaic (PV) module performance and efficiency, particularly in desert environments. Dust accumulation, which significantly reduces power generation efficiency, is currently the main issue facing photovoltaic modules since it affects the return on investment of PV systems. It is believed that the tilt angle of solar PV panels can be helpful in reducing the effect of soiling using the gravitational force experienced by the dust particles, mainly in dry environments. In this work, experimental studies were conducted to investigate the effects of the tilt angle and dust deposition on the electrical power generation performance of photovoltaic modules under weather conditions in Al Seeb, Oman. The study was conducted by exposing solar PV panels to outdoor sunlight for two weeks. Two of the PV panels with fixed and different tilt angles were cleaned on a daily basis, while another panel was left uncleaned. A comparison was made with the panel that was not cleaned for an extended time. Measurements included solar irradiance, solar panel temperature, voltage, and current. The output power and efficiency reached 93.5 W and 24.5%, respectively, for the panel cleaned daily. Furthermore, soiling resulted in an 18.8% power loss. The results showed that the highest output power of 79.75 W was observed at an angle of 25°, with an efficiency of up to 20.5%. Moreover, the power generated was up to 9.8% higher than that at different tilt angles.

Optimizing Electronic and Photovoltaic Properties of D-π-A Organic Dyes for DSSCs Using Density Functional Theory.

This research utilizes density functional theory to investigate the ground and excited-state properties of a new series of organic dyes with D-π-A configurations (D1-D6) for their potential application in dye-sensitized solar cells. The study focuses on modifying these dyes using various functional groups as π-bridges to optimize their electronic properties and improve their efficiency as sensitizers in DSSCs. The frontier molecular orbitals (HOMO and LUMO) were analysed to evaluate electron transfer properties. The energy gaps, ranging from 2.449 to 2.6979eV, indicate favourable electron injection capabilities. Further analysis included molecular electrostatic potential, electron localization function, and localized orbital locator for all dyes. The maximum absorption wavelengths were found to range from 272.98nm to 624.76nm, covering both the UV and visible spectra. A significant redshift was observed with the addition of electron-withdrawing groups to the D-π-A structures, contributing to enhanced light-harvesting capabilities. The results indicate that all dyes exhibit improved open-circuit photovoltage, enhanced light-harvesting efficiency, and higher electron injection when compared to the reference dye (Dye1). Additionally, parameters such as oxidation potential, free energy change, redox potentials, electron transfer, and dye regeneration showed promising values, pointing to excellent photovoltaic efficiency. Electron injection from the dyes into the conduction band of TiO2, followed by efficient dye regeneration, was confirmed. The choice of the π-bridge group, in particular, plays a crucial role in optimizing dye performance. Based on the theoretical findings, all of the studied dyes demonstrate strong potential as effective photosensitizers for DSSCs applications.