Dyes For Solar Cells Research Articles

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.

The effect of π-spacer on D-A'-π-a system organic dyes for dye-sensitized solar cells (DSSCs) technology: a computational approach”

Abstract The globe is consuming more energy as a result of population growth and economic development. One of the most important forms of renewable energy for human usage is solar energy. By modifying the π-spacers, four D-A'-π-A of novel organic dye molecules (D1–D4) have been created in this study. To evaluate the optoelectronic capabilities and photovoltaic qualities of four D-A'-π-A new organic dyes created molecules, density functional theory (DFT) and time-dependent DFT (TD-DFT) theory methodologies through the B3LYP and 6-311G basis set have been employed. To ascertain the effect of developed π-spacer on enhancing intramolecular charge transfer (ICT) and enhancing light-absorbing capacities, a number of crucial factors, including molecular geometry, energy bandgap and light-harvesting efficiency (LHE), have been studied. Based on the available data, D4 outperforms the other four developed organic dye molecules, with energy bandgap of 1.4896 and 1.4253 eV for gas and solvent phase, respectively, regeneration driving forces (ΔGreg) of 0.0469 and 0.0300 eV for the gas phase and solvent phase, respectively, and open-circuit voltages (Voc) of 0.6427 and 0.5953 eV for the gas phase and solvent phase, respectively. Additionally, the maximum absorption wavelengths (λmax) for the gas phase and solvent phase are 932.03 and 1013.81 nm, respectively. Consequently, it was found that the D4 dye molecule was a more promising option for the use of dye-sensitized solar cells (DSSCs) technology hence advised for more practical research to provide efficient advancements in the D-A'-π-A system organic dye for the production of sustainable energy.

Exploration of 4-substituted thiophene-based azo dyes for dye-sensitized solar cells and non-linear optical materials: synthesis and an in silico approach.

This work examines the effects of changing the secondary donors' donating strengths at the thiophene ring's fourth position in a range of dyes designated SR1 to SR9. The DFT results indicate that the molecular planarity is greatly affected by the placement of the secondary donor at position four, which changes the charge transfer (CT) characteristics in the thiophene-azo-salicylic acid backbone. These results are corroborated by TD-DFT analysis, which indicates that as the secondary donor's donating strength increases, so does the vertical absorption maximum. Based on the computed photovoltaic characteristics, these dyes perform better from SR1 to SR5. Research on dye@TiO2 clusters suggests a potential for binding with TiO2, which might cause the dye@TiO2 clusters' absorbance to shift red. Additionally, computed linear and non-linear optical (NLO) properties exhibit similar trends to those observed for DSSC performance. The experimental results, which include HOMO and LUMO energies as well as initial absorption in dimethylformamide (DMF), match very well with the patterns seen in DFT and TD-DFT calculations. The high thermal stability of SR1 to SR4 is indicated by thermogravimetric analysis (TGA), indicating their practical applicability in non-linear optics (NLO) and DSSC applications. The efficiencies of the produced DSSCs vary; SR4 has the highest efficiency (4.50 ± 0.1), and SR1 has the lowest (0.37 ± 0.1). The combined effects of theoretical and experimental DSSC results demonstrate the vital role of secondary donors in influencing molecular characteristics and NLO and DSSC performance.

Retraction Note: Performance of Natural Dyes in Dye-Sensitized Solar Cell as Photosensitizer

Retraction Note: Performance of Natural Dyes in Dye-Sensitized Solar Cell as Photosensitizer

Counter electrode dependence of germanium-sensitized thermal cells

Semiconductor-sensitized thermal cells (STCs), which generate electricity by converting the photoexcitation of dyes in a dye-sensitized solar cell (DSSC) into thermal excitation in a semiconductor, have attracted attention as a new thermal energy conversion technology. This paper examines the role of the counter electrode (CE) on the STC battery characteristics. The results suggest that, similar to DSSCs, the chemical stability, surface resistance, and electron transfer resistance at the CE/electrolyte interface affect the performance of STCs. The similarities between STCs and DSSCs partly shown in this manuscript indicate that the scientific arguments of DSSCs may be applicable to the STC discussion.

Theoretical and conceptual framework to design D-π-A type organic dyes for application dye-sensitized solar cells

The optimized structures and absorption spectra of five D-A-type organic dyes (M1, M2, M3, M4, and M5) were investigated using Density Functional Theory (DFT) and Time-Dependent Density Functional Theory (TD-DFT). These dyes contain the same electron acceptors and -spacers but distinct 3,6- and 2,7-carbazole electron-donating groups. The results showed coplanar geometries for the dyes, which implied strong conjugation. When intramolecular charge transfer was investigated, it was discovered that 3,6-carbazole had a better capacity to give electrons than 2,7-carbazole. These dyes' projected orbital energy levels indicate that excited dyes might successfully decrease by electrolyte while oxidized dyes could successfully inject electrons into semiconductor conduction bands. The study investigated the suitability of different dyes for use in dye-sensitized solar cells (DSSCs) and found that the M2 dye, which contains a thio group as the terminal electron donor, exhibited the most promising optoelectronic properties. In particular, M2 had a narrow energy gap, superior optical qualities, optimal FMO energy levels, the lowest total value, and greater GInject and GReg values compared to the other dyes tested. These factors contributed to M2's superior photosensitizing performance, suggesting that using M2 in DSSCs may lead to higher optoelectronic characteristics and total energy conversion efficiency compared to using other dyes.

The performance of organic dyes in dye-sensitized solar cells: From theoretical calculation to experiment

Herein, two phenothiazine-based organic molecules PTZ-6 and PTZ-19 were designed and synthesized. Firstly, the molecular structures were optimized through density functional theory (DFT) using CAM-B3LYP method and 6-311G (d) group based on Gaussian09 program. And the UV–vis absorption spectrum of the dye molecules also being simulated with time dependent density functional theory (TD-DFT). Subsequently, we calculated the open circuit voltage (VOC), filling factor (FF) and other data of the devices with these two dyes, the simulated Power Conversion Efficiency (PCE) values are 5.9% and 7.2% for PTZ-6 and PTZ-19. In addition, to verify the reliability of our calculation method, these two dyes were synthesized, and a detailed analysis was conducted on the photophysical and electrochemical properties of two dye molecules, as well as their device performance. The PCE obtained from the experiment were 3.99% and 4.39%, respectively. The experimental data is close to the theoretical data, and the regularity of the performance differences between these two dyes has been well verified. Our research provides a relatively reliable theoretical calculation method for designing and predicting the performance of organic dyes for dye-sensitized solar cells (DSSCs).

Minimized defective trap sites in perovskite absorber films by coumarin dye for efficient and reliable perovskite solar cells

This study presents a defect passivation approach using coumarin dye (7-diethylaminobenzopyran-2-one) as a multi-functional passivating agent of perovskite films to boost power conversion efficiency (PCE) and operating stability of PSCs. The coumarin dye could offer strong interaction with under-coordinated Pb2+ and vacant I− in [PbI6] octahedral frameworks due to multiple functional groups, which could serve as potential Lewis bases or hydrogen bonding sites, as well as highly conjugated aromaticity. The incorporation of coumarin dye contributes to improved film morphology of perovskite films, leading to compact and uniform grains without compromising crystallinity. Correspondingly, enhanced carrier extraction/transport and suppressed trap-assisted recombination are promoted in the perovskite films modified with coumarin dye. As a result, the coumarin dye incorporation improved the photovoltaic performance delivering a PCE of 20.85 % in planar p-i-n PSCs. The optimized device also recorded excellent indoor photovoltaic performance (PCE = 30.35 %) under dim-light condition. Furthermore, the devices passivated with coumarin dye also maintained >90 % of their initial PCEs after exposed under continuous indoor lighting irradiation (1000 lux) in ambient atmosphere for 2000 h, exhibiting impressive reliability and practical applicability.

Steric and Electronic Effect in Unsymmetrical Squaraine Dyes for Dye-Sensitized Solar Cells

Steric and Electronic Effect in Unsymmetrical Squaraine Dyes for Dye-Sensitized Solar Cells

Squaric Acid Core Substituted Unsymmetrical Squaraine Dyes for Dye-Sensitized Solar Cells: Effect of Electron Acceptors on Their Photovoltaic Performance

The design and development of sensitizing dyes possessing wide-wavelength photon harvesting encompassing visible to near-infrared (NIR) wavelength regions are unavoidable for increasing the overall efficiency of dye-sensitized solar cells (DSSCs). In this study, three far-red-sensitive squaraine sensitizers were designed computationally, synthesized, and characterized, aiming towards their suitability as a potential sensitizer for DSSCs. It has been found that the incorporation of an electron acceptor moiety in the central squaraine core brought about a red shift in the absorption maximum (λmax) and the emergence of a secondary absorption band in the blue region, thus broadening the photon-harvesting window. In addition, it also lowered the dye’s HOMO energy level enabling a facile regeneration of the photo-excited dye, which improved the photovoltaic performance of SQ-223, exhibiting a photoconversion efficiency (PCE) of 4.67%. Thereafter, to address the issue of wide-wavelength photon harvesting, DSSCs were fabricated by co-adsorbing two complementary dyes SQ-223 and D-131 in various molar ratios. The DSSC fabricated with D-131 and SQ-223 in 9:1 molar ratio displayed the best photovoltaic performance with a PCE of 5.81%, a significantly higher PCE when compared to corresponding individual dye-based DSSCs containing D-131 (3.94%) and SQ-223 (4.67%).

Potential investigation of combined natural dye pigments extracted from ivy gourd leaves, black glutinous rice and turmeric for dye-sensitised solar cell

Environmental sustainability, resource availability, and cost-effectiveness are the driving forces behind the search for natural sensitised dyes to replace synthetic ones. Using a combination of pigments as the sensitised dye in dye-sensitised solar cells (DSSCs) offers several advantages over using a single pigment. In this present study, natural dyes with different pigments were extracted from three local plants: Coccinia grandis (Ivy gourd leaves, IGL), Oryza sativa Linn (Black glutinous rice, BGR), and Curcuma longa L. (Turmeric, TM). Each colour extract absorbed various wavelengths of light. It was found that the single IGL-dye (green) had a greater light absorption and energy band gap over visible light than other extracts (dyes). Then combinations of these dyes were examined. A sensitised dye combination with a primary to secondary dye in a volumetric ratio of 80/20 exhibited multiple energy band gaps, implying multiple electron excitations at different photon energy levels. Compared to other mixed dyes, IGL/TM-dye had the highest absorbance and electron excitation at three wavelengths with the smallest energy band gap values of 1.74, 2.51, and 2.59 eV. The IGL-dye had the highest DSSC efficiency of 0.15 % for single dyes, followed by the TM-dye and BGR-dye, which had 0.12 % and 0.04 %, respectively. Interestingly, for combined dyes, the IGL/TM dye increased DSSC efficiency to 0.3 %. Since natural dyes tend to be less effective in DSSCs than synthetic dyes because they have a narrower absorption range, higher redox potentials, shorter operational lifetimes, higher rates of electron recombination, and different molecular structures, the dye co-sensitization strategy is one of the best ways to make more effective cells in the future.

A new push–pull dye for semi-transparent p-type dye-sensitized solar cells: Tuning conjugation by sexithiophene chain engineering

We report on the synthesis of two new dyes to be employed as sensitizers in p-type dye-sensitized solar cells (DSCs). The design of the two new molecules under consideration has been inspired by the state-of-art dye PMI-6 T-TPA. In particular, a specific engineering of the thiophene-based central core is here considered to favour structural planarity between an oligothiophenic π-spacer (a sexithiophene), and the acceptor and donor units made by peryleneimide (PMI) and triphenylamine (TPA) moieties, respectively. This leads to a wide absorption in the NIR with stabilization of the HOMO energy level in the resulting dyes, as supported by TD-DFT simulations and spectroscopic characterization. When tested as sensitizers in NiOx-based p-type DSCs, A6D (with an Acceptor-π-Donor structure) outperforms both its counterpart with a Donor-π-Donor structure (D6D) and P1, a benchmark dye in the field of p-DSCs. With A6D dye-sensitizer the resulting DSC device presents the quite remarkable value of stabilized efficiency as high as 0.15 % when I-/I3- is employed as redox couple and nanostructured NiOx photocathode is thick less than 2 μm and does not contain any blocking layer. Notwithstanding the panchromatic feature of the sensitizer, A6D-based devices show an average visible transmittance (AVT) of 8 %. Such a result paves the way toward the application of these types of multifunctional dyes in semi-transparent solar cells.

Tunable molecular structure and optoelectronic property for narrow-bandgap triphenylamine/carbazole-BODIPY dyes in organic solar cells

Tunable molecular structure and optoelectronic property for narrow-bandgap triphenylamine/carbazole-BODIPY dyes in organic solar cells

A Theoretical Study of The Influence of Donor Sensitize Dye on Performance of Dye-sensitized Solar Sells DSSCs

In this paper, a theoretical study was introduced to discussion the Influence of donor senstizer on efficiency of solar cell with clear focusing on dye senstized solar cell DSSCs applications was presented. Use of donor as -sensitizer dye in solar cells was a viable contender in photovoltaics due to their spectrum of excited state to transfer more elkectrons to conduction band of semiconductor .In this study, two systems Alq3/ZnO and D149/ZnO devices taken with same two solvents .Transtion energy ,coupling strength and transtion parameters are used to calculate the electron current density , it uses to calculate the photovoltic characteristic I-V ,fill factor and the efficiency of the solar cell. Especially, the largest performance was for the both D149/ ZnO and Alq3/ZnO solar cells based on Acetonitrile as a solvent with electron current density of (430 0.329-13.8) mA/cm^2 between (1-6) V and produced the highest efficiency calculated 2.593 and 0.938for the both solar cell was corresponds to the lowest efficiency about 0.536 for Alq3/ZnO with Ethanol solvent

A Green Approach to Natural Dyes in Dye-Sensitized Solar Cells.

Solar cells are pivotal in harnessing renewable energy for a greener and more sustainable energy landscape. Nonetheless, eco-friendly materials for solar cells have not been as extensive as conventional counterparts, highlighting a significant area for further investigation in advancing sustainable energy technologies. This study investigated natural dyes from cost-effective and environmentally friendly blueberries and mulberries. These dyes were utilized as alternative sensitizers for dye-sensitized solar cells (DSSCs). Alongside the natural dyes, a green approach was adopted for the DSSC design, encompassing TiO2 photoanodes, eco-friendly electrolytes, and green counter-electrodes created from graphite pencils and candle soot. Consequently, the best-optimized dye sensitizer was mulberry, with an output power of 13.79 µW and 0.122 µW for outdoor and indoor environments, respectively. This study underscored the feasibility of integrating DSSCs with sensitizers derived from readily available food ingredients, potentially expanding their applications in educational kits and technology development initiatives.

Benzothiophene-Based Cross-Conjugated Organic Dyes for High-Photocurrent Dye-Sensitized Solar Cells with Photocurrents up to 27 mA/cm2

Benzothiophene-Based Cross-Conjugated Organic Dyes for High-Photocurrent Dye-Sensitized Solar Cells with Photocurrents up to 27 mA/cm²

English

English

Enriching the electronic populations of D-π-A type ON-OFF solar switches with sp2 hybridization: A TD-DFT possibility to create pull-push effect

The ability of specific molecular acceptors in photovoltaic devices is determined by their structure and chemical composition. Multiscale computations are important to protect investigation design; hence, efforts and money could be saved. Using Density Functional Theory (DFT), the effect of sp2 hybridized nitrogen substitutions (Ns) at the specific positions of a solar cell dye, 2,2′-((4-heptyl-4,9,9-trihexyl-4,9-dihydro-s-indaceno[1,2-b:5,6-b']dithiophene-2,7-diyl)bis(methanylylidene)bis(3-oxo-2,3-dihydro-1H-indene-1-yl-2-ylidene)dimalononitrile (IDIC), is explored. The N-incorporated dyes (IDIC1-IDIC5) were optimized at their ground energy minima at the B3LYP level of DFT with 6-31G+(d,p) basis sets. From these optimized geometries, their UV–visible analysis was executed at the DFT functional of CAM-B3LYP/6-31G+(d,p) selected as a result of benchmarking their λmax values with experimental values of IDIC. The computed value was found to be 528 nm which was very near to its experimental value (540 nm). Interestingly, for all the new dyes, λmax had blue-shifted values of (502–513 nm) for IDIC1, IDIC2 and IDIC5 and red-shifted values (557–779 nm) for IDIC3 and IDIC4 as compared to IDIC. The highest second-order Non-Linear Optical (NLO) response of 1054 e.s.u was noted for IDIC4 and IDIC5 which had the lowest energy gaps. It was found that incorporating Ns has significantly decreased the energy gap of electron rearrangement.

Sulfur-bridged oxotitanium phthalocyanine- and porphyrin-based cocktail dyes as sensitizers for improved dye sensitized solar cell efficiency

Effective non-symmetrical push–pull oxotitanium phthalocyanine dyes substituted with tert-butylsulfanyl groups as electron donors and carboxyethynyl units as anchor groups have been designed, prepared, and used with YD2 porphyrin as sensitizer cocktail dyes in dye-sensitized solar cells (DSSCs). The innovative phthalocyanine structures and YD2 and dye cocktails are designed to harvest a broad range from sunlight. The novel phthalocyanine dyes have been characterized via 1H NMR, FTIR, MALDI-TOF, UV–Vis absorption, CV, SWV and TD-DFT techniques. Moreover, the TiO2 NPs has been synthesis by hydrothermal procedure and characterized via XRD, FE-SEM, Raman and DRS techniques. The photoanode has been prepared with synthesized anatase TiO2 NPs using a spin coating procedure. TiO2 photoanode, dye/dye cocktails, I−/I3− electrolyte and Pt/FTO counter electrode have been utilized in the preparation of solar cells. The characterization of the prepared solar cells has been achieved via J-V, Nyquist, Bode, IPCE, normalized JSC and stability measurements. The highest conversion efficiency of the solar cell prepared with YD2:TiOSPPc (3:1) has been performed 10.96%, which this value was found to be higher than the solar cell efficiency of N719 standard dye (8.90%). With these innovative dye cocktails, it is expected that the dye system with not only high efficiency but also a relatively stable and higher VOC value will be an alternative to ruthenium-based dyes.

Theoretical investigation on the influence of electron-accepting substitutions in modulating the optoelectronic properties of dye-sensitized solar cells

we explore the efficiency of D-π-A organic dyes in dye-sensitized solar cells (DSSCs). Five dyes with varied acceptor sizes and geometric structures are studied. Quantum mechanics calculations, utilizing density functional theory (DFT) and time-dependent density functional theory (TD-DFT), are used to assess their efficacy. Each dye has a simple push-pull architecture, featuring an arylamine electron donor and a furan conjugated spacer, with different acceptor groups incorporated. By fabricating high-efficiency DSSCs with these designed dyes, we evaluate their performance as light-harvesting sensitisers. Key parameters, such as short-circuit current density, open-circuit voltage, light-harvesting efficiency (LHE), electronic injection-free energy (ΔGinject), and regeneration driving forces (ΔGreg), are studied using quantum mechanics calculations. Our aim is to gain insights into the potential of these dyes to enhance the efficiency of DSSCs. By analyzing their structural and functional properties, we can better understand their effectiveness as sensitisers. This research contributes to the expansion of cost-effective and highly efficient dye-sensitized solar cells.