Sensitizers For Solar Cells Research Articles

Acid‐Mediated Oxidative C‐H Phosphorylation of Quinoxalines and Quinoxalin‐2(1H)‐one

Quinoxaline is a chemical moiety known for its diverse physicochemical and biological properties, making it the focus of extensive research. Over the past few decades, quinoxaline scaffolds have been utilized in the design and development of various bioactive molecules, dyes, fluorescent materials, electroluminescent materials, organic sensitizers for solar cells, and polymeric optoelectronic materials. Herein, we present a metal‐free and rapid protocol for the phosphorylation of quinoxalines and quinoxalin‐2(1H)‐one. This method employs oxygen as an oxidant under ambient temperature and atmospheric pressure, with experimental evidence indicating the absence of radical involvement. Our methodology provides range of phosphorylated quinoxalines and quinoxaline‐2(1H)‐one in yields ranging from 47% to 99%.

Optimal extraction, phytochemical and electrochemical potential assessment of pigments from Persicaria Lapathifolia for dye-sensitized solar cell application

In this study, we concentrated on optimal extraction, phytochemical, and electrochemical assessment of natural pigments from the roots and flowers of Persicaria lapathifolia as new sensitizers in dye-sensitized solar cells. The extraction technique required optimizing the use of acidified ethanol with acetic acid and hydrochloric acid as flower and root extractants, respectively. Photo-electrochemical tests revealed that these pigments could improve the efficiency of DSSCS. The optical characterization revealed maximal absorbance peaks at 462 and 654 nm for root dye and 535, 606 and 666 nm for blossom dye. Phytochemical examination revealed the presence of anthocyanins flavonoids glycoside linkage and betacyanin in both extracts. The Cyclic voltammetry tests revealed oxidation potential peaks in root and floral dyes the HOMO and LUMO potentials were calculated for both dyes, revealing values that could help improve DSSC performance. The DSSCS sensitized with flower extract had an open circuit voltage of 0.649 V a brief current pulse of 3.8 mA and an efficiency of 1.6335%. On the other hand root, pigment-based DSSCS performed slightly inferior with a Voc of 0.55 V an Isc of 3.7 mA, and an efficiency of 1.33%. These findings point to the potential of Persicaria lapathifolia pigments to boost DSSC efficiency emphasizing the relevance of sustainable energy sources. More research and optimization are required to realize the potential of these natural pigments for DSSC applications. This study adds to the investigation of green energy options, notably rooftop photovoltaic systems, in response to an increasing desire for ecologically sound energy solutions.

Theoretical exploration of novel alkannin derived D-π-A conjugated organic dyes as efficient sensitizer in dye-sensitized solar cells

The advancement of cost-effective, highly efficient sensitizers plays a crucial role in the progress of dye-sensitized solar cells (DSSCs). Employing density functional theory (DFT) and time-dependent density functional theory (TD-DFT), a range of metal-free organic dyes with D - π - A configuration, featuring different donor and acceptor groups, have been investigated to enhance the effectiveness of sensitizer dyes. We developed metal-free organic dyes (Ak1-Ak6) with a D - π - A structure through structural modifications of alkannin reference dye. Calculations were conducted to assess the electronic and optical properties, along with key parameters such as short-circuit current density (Jsc) and open-circuit voltage (Voc), including light-harvesting efficiency (LHE), electronic injection-free energy (ΔG inject), and regeneration driving forces (ΔG reg) of the designed dyes. The outcomes of this study offer valuable insights for the design of highefficiency DSSCs.

Combine Improvement for Dye-Sensitized Solar Cells

Dye Sensitized-Solar Cells (DSSC) represent a third-generation solar cell technology based on photoelectrochemical principles. This study explores the use of Clitoria ternatea (butterfly pea) extract as an organic dye for DSSCs, focusing on its ability to absorb sunlight effectively. Excitation of electrons triggered by light in photocatalysis is strongly influenced by the position of the band gap. To be effective as a photocatalyst, the material must have a conduction band with a high positive potential compared to the electron accepting potential. Doping metal oxides such as CuO, MgO, Fe2O3, and ZnO into TiO2 can change the band edge properties or surface states which can increase light absorption. This research presents the synthesis of TiO2 nanoparticles as photoanodes doped using metal oxides to evaluate characteristic that can influence DSSC performance. TiO2 nanoparticles doped with metal oxide were synthesized using the solvothermal method and characterized by XRD, SEM-EDX, FTIR, and UV-Vis. Comprehensive analysis of samples doped with metal oxides significantly affects the crystal structure, morphology, elemental composition, and optical properties of the material. The results showed that Cu-doped TiO2 samples allowed for the most significant performance improvement in DSSC, followed by Fe-doped TiO2, Mg-doped TiO2, and Zn-doped TiO2, with pure TiO2 having the lowest performance potential. These results provide important insights into material optimization to improve DSSC efficiency.

Novel D–π–A dye as a co-sensitizer of indoline and benzothiadiazole dyes to enhance photovoltaic performance of dye-sensitized solar cells

A novel D–π–A type of dye (BIM33) comprising diphenylamine as electron donor, diphenylacridine as a π-bridge and cyanoacrylic acid as an anchoring unit has been synthesized and used as sensitizer and co-sensitizer in dye-sensitized solar cells (DSSCs). The DSSC based on BIM33 achieved a power conversion efficiency (PCE) of 3.19 % under one sun (AM 1.5G). To improve the photovoltaic performance of the DSSCs, this orange dye was also co-sensitized with red benzothiadiazole (C1) and purple indoline (D205) organic dyes. The DSSCs based on co-sensitizers BIM33/D205 and BIM33/C1 showed superior PCEs of 6.57 % (JSC = 13.69 mA cm−2, VOC = 0.766 V, and FF = 0.63) and 6.82 % (JSC = 14.47 mA cm−2, VOC = 0.722 V, and FF = 0.65), respectively, exhibiting significant improvements of 28 % and 36 % compared to the DSSCs based on D205 and C1, respectively. The high photovoltaic performance of the co-sensitized DSSCs may be explained by the broader visible light absorption and a denser packing of the dyes on the TiO2 surface.

Metal-free phenothiazine dyes with alkoxy chains modified at different position for dye-sensitized solar cells

Long alkyloxy or alkoxyphenyl chains are commonly introduced to organic dye sensitizers in dye-sensitized solar cells (DSSCs) to inhibit the aggregation of sensitizer on the TiO2, thereby minimizing charge recombination. Here, we synthesized four D-D-π-A sensitizers (TP-C6, TP-PhOC6, C6O-TP-C6, C6O-TP-PhOC6), that feature alkyl-/alkoxyphenyl- moiety in phenothiazine (PTZ) donor’s N-position, and either alkoxy or no alkoxy groups in triphenylamine (TPA) auxiliary donor. Then, their photophysical, electrochemical and DSSCs properties were investigated. The UV-Vis and electrochemical studies revealed that all four dyes exhibited good light absorption ability and appropriate HOMO-LUMO energy levels. The introduction of alkoxy at the donor or auxiliary donor can result in a significant redshift in absorption. Among them, TP-PhOC6, which incorporates an alkoxy phenyl group at the N-position of PTZ and lacks alkoxy in TPA, induces a greater redshift in ICT absorption with strong absorption intensity. Additionally, in TP-PhOC6 based DSSC, mitigated charge recombination was observed. As a result, this device exhibited the strongest and widest IPCE spectrum, the highest Jsc (12.77 mA/cm²) and Voc (0.85 V), leading to the highest PCE (6.59 %).

Unravelling the effect of soxhlet extracted Pisolithus arhizus fungi in bio-sensitized solar cells in response to diverse polar solvents

The potential application of Pisolithus arhizus fungi as an effective sensitizer in bio-sensitized solar cells (BSSCs) is the first of its kind to investigate the photovoltaic performance of BSSCs in polar protic and aprotic solvents. The soxhlet extraction method was employed to extract dye molecules in organic solvents including chloroform, 2-propanol, acetone, ethanol, methanol and DMSO and named PA1, PA2, PA3, PA4, PA5, PA6 to fabricate BSSCs. TiO2 and Platinum were used as working and counter electrodes. The structural, optical, morphological properties of the extracted dyes and dye anchored TiO2 films were analyzed through FTIR, UV–Vis spectroscopy and FESEM analysis. The optical absorption analysis revealed the presence of pisoquinone pigments in the fungi, from flavonoid family. The current-voltage, electrochemical impedance and cyclic voltammetry analysis showed that the PA4 ethanolic-based BSSC demonstrated the highest power conversion efficiency of 1.31 % compared to other DSSCs, with a Jsc of 3.40 mA cm−2 and Voc of 514 mV and the bandgap energy of 1.8eV. The order of the conversion efficiency for DSSCs with different solvents was ethanol (PA4) > methanol (PA5) > acetone (PA3) > DMSO (PA6) > 2-propanol (PA2) > chloroform (PA1). This finding highlights that selecting optimal, novel sensitizers and extraction solvents is crucial to maximize solar cell efficiency.

Enhancing the performance of pyridyl carboxamide-N,N-dimethyl amino chalcone (PCC) as a dye sensitizer for dye-sensitized solar cells (DSSCs) through the incorporation of electron donor moieties

This study has focused on enhancing the performance of pyridyl carboxamide-N,N-dimethyl amino chalcone (PCC) as a sensitizer for dye-sensitized solar cells (DSSCs) by strategically incorporating electron donor moieties identified in a literature review. Our reviewing the previous reports highlights the pivotal role of electron donors in optimizing light harvesting, electron injection, and overall power conversion efficiency in organic dye sensitizers, particularly those following a donor-bridge-acceptor (D-π-A) architecture. The selected donor moieties, including dithieno[3,2-b:2′,3′-d]thiophene (DTT), benzodithiophene (BDT), triphenylamine (TPA), carbazole (CBZ), and triazatruxene (TAZ), are systematically introduced into the molecular structure of PCC (abbreviated as PCC-DTT, PCC-BDT, PCC-TPA, PCC-CBZ, and PCC-TAZ, respectively). The performance of these modified compounds is rigorously evaluated using density functional theory (DFT) methods. Validation results revealed that the most reliable method for PCC derivative characterization involved the combination of the functional B3PW91 with a 6-31G(d) basis set. The results indicate that the incorporation of certain donor moieties, particularly BDT, significantly enhances the electronic and optical properties of PCC, including lower HOMO energy levels, a narrow energy gap (Egap), enhanced absorption intensity, and a redshift in absorption peaks. Evaluation of photovoltaic properties including electron injection (ΔGinj), and open circuit voltage (Voc), indicated facilitating spontaneous electron injection from the dyes to the TiO2 conduction band. Notably, PCC-TAZ demonstrated the lowest electron regeneration (ΔGreg), suggesting a notable potential for efficient electron regeneration.

Luminescent boron carbon oxynitride phosphors: a cost-efficient strategy to boost solar cell spectral responsiveness

The incorporation of a Luminescent down-shifting (LDS) layer has emerged as a compelling approach for augmenting the light absorption sensitivity and power conversion efficiency of solar cells, particularly in the short-wavelength light spectrum. In this investigation, we propose the utilization of low-cost, environmentally benign Boron carbon oxynitride (BCNO) phosphors as a viable material for the enhancement of solar radiation absorption in the ultraviolet-blue range. We synthesized BCNO phosphors through a combustion method and conducted a comprehensive analysis of the structural and spectral attributes concerning the impact of temperature. The synthesized boron carbon oxynitride phosphors exhibit a hexagonal boron nitride structure, with an irregular shape and an average particle size of 2447.9 nm. The analysis of photoluminescence spectra reveals that BCNO phosphors effectively capture photons within the 300–500 nm wavelength range and subsequently re-emit them at longer wavelengths. This phenomenon aligns with the overarching goal of optimizing solar cell performance, as it is in the longer wavelength range that solar cells exhibit enhanced efficiency. These findings support the promising potential of BCNO phosphors as a compelling choice for deployment as an LDS layer material on the periphery of solar cells. By facilitating increased photon absorption in the short-wavelength region, BCNO phosphors have the capacity to significantly enhance device performance.

Theoretical study on the efficiency of new organic dyes based on (E)-2-(2-(thiophen-3-yl)vinyl)-1,1′-bipyrrole as dye-sensitized solar cell sensitizers

Dye-sensitized solar cells (DSSCs) have gained critical importance as a leading emerging photovoltaic technology for low-cost power generation due to their simple production, light weight, applicability to the development of flexible photovoltaic devices, and use of abundant and inexpensive materials, including advantageous metal-free organic dyes. In this context, as a continuation of our work on DSSCs, a theoretical examination using density functional theory (DFT) and time-dependent density functional theory (TD-DFT) was conducted to evaluate the photovoltaic performance of eight new organic dyes. Each dye contains an electron donor group ((E)-2-(2-(thiophen-3-yl)vinyl)-1,1′-bipyrrole), an electron acceptor group (cyanoacrylic acid (CCA)), and four auxiliary donor/acceptor groups, i.e., 3,4-ethylenedioxythiophene (EDOT), furan/benzothiadiazole (BTZ), diketopyrrolopyrrole (DPP) linked to π-conjugated bridges such as styrene or thiophene. We calculated several parameters for each dye, including EHOMO, ELUMO, Egap, λmax, Eex, pen-circuit photovoltage (VOC), light harvesting efficiency (LHE), regeneration driving force (ΔGreg), electron injection driving force (ΔGinject), and excitation lifetime (τ) to determine the photovoltaic efficiency of each dye. The results showed that the new dyes exhibited good performance and remarkable energy-conversion efficiencies. Additionally, all investigated dyes posed as promising candidates for the generation of effective DSSC sensitizers, particularly M6, which contained a styrene-linked EDOT auxiliary donor group.

Sensitizing TiO2 nanoparticles with Ru(II) polypyridyl complexes containing anchoring nitrile groups for applications in solar cells

In this work, five dyes-based on Ru(II) complexes with 2,2́- bipyridyl ligands substituted at the 4,4́-positions with a different number of nitrile anchoring groups and distinct −X electronic donor units were tested as TiO2 electrode sensitizers in solar cells (SCs). All dyes were PF6- salts: three complexes of formulae [Ru(4,4́-(X)2-bpy)2(Mebpy-CN)]2+ with one nitrile group and X = − CH3, –OCH, −N(CH3)2; and two of formulae [Ru(4,4′-(X)2-bpy)(Mebpy-CN)2]2+, with two nitrile units and X = –OCH3, −N(CH3)2. In all cases, bpy = 2,2′-bipyridine and Mebpy-CN = 4-methyl-2,2′-bipyridine-4′-carbonitrile. After characterizing the electrodes morphologically and optically, they were employed in DSSCs (dye-sensitized SCs) using Pt/FTO as counter-electrode (CE) and a KI/I2 in CH3CN as liquid electrolyte. Current density–voltage (J-V) and impedance spectroscopy (IS) measurements highlighted that the SC with the highest efficiency (η) is the one that contains − N(CH3)2 as donor units and two nitrile groups as anchoring entities. It could be concluded that higher electronic delocalization that occurs between the bpys substituted with strong electronic donor groups and the metal orbitals impose excellent properties to improve efficiency, which further improves if two anchoring groups are employed.

Exploring the Role of Central Metals in Bulky Phthalocyanines for Dye-Sensitized Solar Cells.

Two series of metallo-(Zn(II), Mg(II), and Ru(II)) and free-base phthalocyanines (Pcs) with a carboxyl anchoring group and well-established bulky peripheral substituents (either tert-butyl or bulky 2,6-diisopropylphenoxy) were synthesized and tested as sensitizers in dye-sensitized solar cells (DSSCs). The trend of photovoltaic efficiencies (PCEs) for free-base and metallo Pcs followed the order Zn(II)Pc>Mg(II)Pc≫H2Pc ≈ Ru(II)Pc regardless of the peripheral substitution. Higher efficiencies (4.95 versus 3.63 for the Zn(II) derivatives) were achieved with Pcs bearing the bulkier 2,6-diisopropylphenoxy group, indicating a lower aggregation and more suitable HOMO-LUMO levels. Furthermore, these derivatives showed a morelevant influence of the metal on the PCE values (from the highest 4.95 for the Zn(II)Pc to the lowest 0.23 for the Ru(II)Pc. In both series, the best PCEs observed with the Zn(II) derivatives were mainly due to their highest Jsc values. The lowest efficiencies found for the free-bases and Ru(II) derivatives were attributed to a mismatch between their LUMO levels and the conduction band of the TiO2,and lower light-harvesting capabilities, respectively. In conclusion, Zn(II) derivatives are still the best Pc candidates to use as sensitizers in molecular photovoltaics.

Highly conductive coated wires for interconnection of solar cells with TECC-wire technology

TECC-Wire (thermoplastic and electrically conductive coated wire) represents a promising interconnection technology for temperature sensitive solar cells. TECC-Wire uses round copper wires (160–300 μm) coated with a thermoplastic polymer layer (10–20 μm), filled with electrically conductive particles. This study presents a new wire coating formulation based on a polyamide-type wire enamel (Voltatex® 8609 ECO, melting temperature 180 °C), filled with 12 vol% silver resulting in a conductivity of 480 S/cm. Single half-cut M6 heterojunction (SHJ) solar cells were contacted with the manufactured wires using a laboratory scale stringing machine. Peel tests were performed to characterize the adhesion of the wires to the cell surface, module performance was evaluated using electroluminescence (EL) imaging and current-voltage (IV) measurements, damp heat (DH) tests were used to evaluate the long-term stability of the modules. The wires adhere well to the cells with a peel force of more than 1.5 N/mm, and the highly conductive coating has proven to be robust when contacted with different pressure, which might be beneficial for a reliable high throughput solar module production. The obtained fill factor FF = 81.25 ± 0,12 % is similar to those achieved for solar modules connected via standard soldering techniques IEC standard DH tests confirmed that, the modules exhibiting a power loss of less than 5 % after 1000 h of storage at +85 °C and 85 % relative humidity. These results are very encouraging for further development of the technology towards a low temperature, solder-free, low cost and robust cell interconnection technology.

Performance evaluation of ruthenium complexes and organic sensitizers in ZnO-based dye-sensitized solar cells

Ruthenium (Ru) dyes are a well-known player in the field of dye-sensitized solar cells (DSSCs) due to their high efficiency and excellent stability. Their properties and complexes have been studied for almost three decades. Although these sensitizers show better performances, their high cost makes these third-generation solar devices less economical. Organic dyes have recently been explored as an alternative to Ru-based dyes due to their easy and low-cost synthesis. A comparative performance evaluation of Ru complexes and dicyanoisophorone and rhodanine organic dyes in ZnO-based DSSCs is here reported. All the Ru complexes showed better performance in comparison to organic dyes except R-4. Among the Ru sensitizers, R-3 exhibited the highest efficiency of 1.21% followed by R-2, which is attributed to the presence of several anchoring groups such as carboxyl, nitro and amine. However, the presence of more nitrogen-based groups has drastically reduced the performance as observed for R-4, which is the least performing dye among the Ru-based ones. On the contrary, organic sensitizers S-06 and P-4 revealed to be less efficient with respect to R-3 owing to the presence of only one anchoring group and weak photoanode/dye interaction.

Simple phenothiazine-based sensitizers for dye-sensitized solar cells: Impact of different electron-donors on their photovoltaic performances

Simple phenothiazine-based sensitizers for dye-sensitized solar cells: Impact of different electron-donors on their photovoltaic performances

Synthesis and Photovoltaic Performance of β-Amino-Substituted Porphyrin Derivatives.

New β-amino-substituted porphyrin derivatives bearing carboxy groups were synthesized and their performance as sensitizers in dye-sensitized solar cells (DSSC) was evaluated. The new compounds were obtained in good yields (63-74%) through nucleophilic aromatic substitution reactions with 3-sulfanyl- and 4-sulfanylbenzoic acids. Although the electrochemical studies indicated suitable HOMO and LUMO energy levels for use in DSSC, the devices fabricated with these compounds revealed a low power conversion efficiency (PCE) that is primarily due to the low open-circuit voltage (Voc) and short-circuit current density (Jsc) values.

Fifty Shades of Phenanthroline: Synthesis Strategies to Functionalize 1,10-Phenanthroline in All Positions.

1,10-Phenanthroline (phen) is one of the most popular ligands ever used in coordination chemistry due to its strong affinity for a wide range of metals with various oxidation states. Its polyaromatic structure provides robustness and rigidity, leading to intriguing features in numerous fields (luminescent coordination scaffolds, catalysis, supramolecular chemistry, sensors, theranostics, etc.). Importantly, phen offers eight distinct positions for functional groups to be attached, showcasing remarkable versatility for such a simple ligand. As a result, phen has become a landmark molecule for coordination chemists, serving as a must-use ligand and a versatile platform for designing polyfunctional arrays. The extensive use of substituted phenanthroline ligands with different metal ions has resulted in a diverse array of complexes tailored for numerous applications. For instance, these complexes have been utilized as sensitizers in dye-sensitized solar cells, as luminescent probes modified with antibodies for biomaterials, and in the creation of elegant supramolecular architectures like rotaxanes and catenanes, exemplified by Sauvage's Nobel Prize-winning work in 2016. In summary, phen has found applications in almost every facet of chemistry. An intriguing aspect of phen is the specific reactivity of each pair of carbon atoms ([2,9], [3,8], [4,7], and [5,6]), enabling the functionalization of each pair with different groups and leading to polyfunctional arrays. Furthermore, it is possible to differentiate each position in these pairs, resulting in non-symmetrical systems with tremendous versatility. In this Review, the authors aim to compile and categorize existing synthetic strategies for the stepwise polyfunctionalization of phen in various positions. This comprehensive toolbox will aid coordination chemists in designing virtually any polyfunctional ligand. The survey will encompass seminal work from the 1950s to the present day. The scope of the Review will be limited to 1,10-phenanthroline, excluding ligands with more intracyclic heteroatoms or fused aromatic cycles. Overall, the primary goal of this Review is to highlight both old and recent synthetic strategies that find applicability in the mentioned applications. By doing so, the authors hope to establish a first reference for phenanthroline synthesis, covering all possible positions on the backbone, and hope to inspire all concerned chemists to devise new strategies that have not yet been explored.

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.

A comparative analysis of solid-state quantum dot-sensitized solar cells employing various hole transport layers, metal contacts, and a sensitizer comprising PbS/CdS/ZnS quantum dots

Quantum dots, as a sensitizer in quantum dot-sensitized solar cells (QDSSCs), hold the promise of revolutionizing solar energy conversion. This research mainly focuses on employing PbS/CdS/ZnS quantum dots (QDs) as both light harvesters and passivation layers in QDSSCs, which are directly synthesized onto the pre-deposited TiO2 substrate through the Successive Ionic Layer Adsorption and Reaction (SILAR) technique. Particularly, the sample with a composition of 2 cycles of PbS, 6 cycles of CdS, and 2 cycles of ZnS (2/6/2) exhibited a wide-ranging and intense absorption spectrum, attributed to the reduction in band gap with escalation in number of SILAR cycles. The prepared samples underwent analysis through characterization methods, including SEM and XRD, and the elemental composition was examined using EDX spectroscopy. Subsequently, the 2/6/2 sample was employed as a sensitizer, with P3HT and PEDOT:PSS serving as the hole transport layers (HTL). For the metal contacts, thermally evaporated gold (Au), silver (Ag), and Ag paste were used in the fabrication of six distinct devices. FTO/TiO2/PbS/CdS/ZnS/P3HT/Au shows the best performance demonstrating PCE of 2.17 %, Jsc of 7.9 mA/cm2 Voc of 0.54 V and FF of 0.51. However, overall efficiency dropped significantly for other configurations. Additionally, impedance spectroscopic analysis revealed a notably low series resistance for the P3HT/Au configuration.

Comparative study of natural and synthetic dyes in DSSCs: An experimental and computational approach

This study explores the natural and synthetic dyes as sensitizers for dye-sensitized solar cells (DSSCs). Anthocyanin dye extract (PG) from pomegranate (Punica granatum) fruit, betanin pigment (BR) from beetroot (Beta vulgaris), and the commercially available organic dye, Rose Bengal (RB), were investigated as sensitizers for DSSCs and their photovoltaic performances were recorded. Density functional theory (DFT) and time-dependent DFT (TD-DFT) studies have also been performed in order to get insight into the photophysical and photoelectrochemical properties. The overall efficiencies (η) of 0.34%, 0.30%, and 0.25% were obtained for the PG, BR, and RB dyes under 1 sun illumination, respectively. The results infer that PG dye would act as a promising photo-sensitizer for DSSCs as compared to BR and RB sensitizers, which may be due to better interaction between anthocyanin molecule of pomegranate extract and TiO2.