Candidates For Dye-sensitized Solar Cells Research Articles

Investigating the acceptor tuned effect on INPOD-based efficient D-π-A organic chromophores for optoelectronic utilization through quantum chemical analysis

In this study, the dye-sensitized solar cells and non-linear optical capabilities of newly designed ((E)-2-amino-5-((5-(4-p-tolyl-1,2,3,3a, 4,8 b-hexahydrocyclopenta [b]indol-7-yl)thiophen-2-yl)methylene)thiazol-4(5H)-one (INPOD)-based A1-A6 organic chromophores were examined. To create a D-π-A structure, the A1-A6 molecules were positioned on the electron donor, spacer, and acceptor, respectively. The use of hybrid functionals including PBEPBE, CAM-B3LYP, and MPW1PW91 was evaluated for the maximum absorption wavelength of INPOD. According to the calculated outcomes, MPW1PW91 exhibited λmax closest to INPOD. Consequently, the optical absorption spectra of A1-A6 were employed by this method to identify the key factors. The photovoltaic characteristics of these compounds in dye-sensitized solar cells were studied theoretically. The acceptor category affected the photovoltaic performance of A1-A6. Through the quantum chemical technique in time-dependent density functional theory methods, the electronic charge distribution and intramolecular charge transfer inside the A1-A6 were found. Time-dependent density functional theory calculations revealed that all A1-A6 had a λmax, that was greater than the INPOD (437 nm) in the range of 564–806 nm. A6 demonstrated an electron reorganization energy of 0.2340 eV, while a hole reorganization energy of 0.1006 eV. These values represent the maximum mobility of holes and electrons among all values. Additionally, the open circuit voltage was calculated after coupling each compound with a PTB7-Th. By the Voc of 2.10, 2.06, 2.22, and 2.08 eV, the A1, A3, A4, and A5 dyes produced the best results, respectively. The A1-A6 sensitizers were used to derive the non-linear optical properties of the dipole moment, polarizability, and first-order hyperpolarizability. It was noticed from the calculated results that the A2 and A6 molecules have the best options for non-linear optical activity. It tested how well the A1-A6 dyes performed in terms of charge transfer, dye regeneration, electron injection driving force, light harvesting efficiency, transition density matrix, molecular electro-potential, and density of states. The computed result showed that A2 and A6 chromophores are excellent candidates for dye-sensitized solar cells. Finally, those dye derivatives would certainly work effectively as tuning-A in optoelectronic applications.

Designing ferrocenyl thiophene chalcones as light harvester candidates for dye-sensitized solar cells

In dye-sensitized solar cells (DSSCs), the dye (or photosensitizer) plays a crucial role. It absorbs light and generates electrons, which affects the efficiency of converting sunlight into electricity. While Ru(II)-based dyes are common in DSSCs, their scarcity, susceptibility to degradation, and limited absorption range pose challenges for wider adoption. Three new ferrocenyl-thiophene compounds have been synthesized, all sharing the same core structure, but the distinctive difference is the existence of methyl group (CH3) and bromine (Br) substituents attached to the thiophene ring. Using the structures obtained from spectroscopic and X-ray crystallography analyzes, the chemical reactivity of these compounds is theoretically evaluated. Cyclic voltammetry (CV) analysis and electrochemical impedance spectroscopy (EIS) were employed to investigate the redox properties and electron transport mechanisms of the material. The bromination process demonstrates its efficacy for dye applications, while the methyl attachment to the thiophene ring enhances anchoring toward TiO₂, contributing to improved performance in DSSCs. Overall, the compound featuring bromine exhibited a lower band gap compared to the others, resulting in higher efficiency in solar simulation analysis, nearly double that of the methyl-containing compound, and significantly surpassing the plain thiophene compound. EIS analysis revealed that, among the three ferrocenyl chalcone dyes, the bromine-containing compound exhibited the highest charge recombination resistance and longest electron lifetime.

Acid red 88 dye doped polyaniline framed by soft template method: A potential candidate for dye-sensitized solar cells

The metal-like band structure and the tripping transfer of electrons between bipolarons and polarons found in polyaniline make it for elevated scientific validity. Through a soft template in situ oriented oxidative polymerization, self-assembled nano tubular structures of Acid red (AR88) dye-doped Polyaniline in the presence of hydrochloric acid medium (AR88/PAni/HCl) were prepared and characterized well using different analytical tools. The AR88 (5x10-4 M) doped PAni prepared in the presence of 1 M HCl shows higher conductivity (2.2679 Scm−1) and seized its eminent electrical properties. The presence of sulfonic acid group-containing AR88 provides a better environment to give higher conductivity than the PAni-HCl. Due to its better optical transparency, the as-synthesized samples were used for photovoltaic applications. The AR88/PAni/HCl was used as a photosensitizer in dye-sensitized solar cells which shows photoconversion efficiency of around 1.58 %.

Copper doped manganese dioxide as counter electrode for dye-sensitized solar cells

• Synthesize α -MnO 2 and Cu doped MnO 2 nanoparticles by hydrothermal method. • Cu doped MnO 2 is utilized as counter electrode candidate for dye-sensitized solar cells. • 10 wt% Cu doped MnO 2 as CE showed the best V OC (941 mV) and I SC (3.8 mA/cm 2 ) Many materials have been tried as the counter electrode (CE) material as a substitute to the noble metal Pt in dye-sensitized solar cells (DSSCs). The CE property is critical to the operation of a DSSC as it catalyzes the reduction of I 3 - ions and retrieves the electrons from the photoanode. Here we have explored the application of manganese dioxide (MnO 2 ) and copper-doped manganese dioxide (Cu-MnO 2 ) nanoparticles as CE candidates for DSSCs mainly as low-cost alternatives to Pt. A simple hydrothermal method was followed to synthesize α -MnO2 and Cu-MnO2 nanoparticles at a temperature of 140 °C for 14 h. The nanoparticles were characterized to prove its electrocatalytic abilities for DSSCs. DSSC devices fabricated with 10 wt% Cu-MnO 2 as CE showed the best V OC of 781 mV, I SC of 3.69 mA/cm 2 , FF of 0.50, and %PCE of 1.7 whereas Pt as CE showed V OC of 780 mV, I SC of 14.8 mA/cm 2 , FF of 0.43, and %PCE of 5.83 under 0.85 Sun . The low-cost feature of using Cu-MnO 2 is encouraging to further study the factors that can improve the efficiency of DSSCs with alternative CEs to conventional Pt electrodes.

Molecular design of benzo[c][1,2,5]thiadiazole or thieno[3,4-d]pyridazine-based auxiliary acceptors through different anchoring groups in D-π-A-A framework: A DFT/TD-DFT study

Based on density functional theory (DFT) and time-dependent DFT (TD-DFT) methods, a novel series of D-π-A-A porphyrin sensitizers adsorbed on the TiO2 cluster has been investigated. The D-π-A-A configurations contained a donor of iminodibenzyl, π-linker of Zn-porphyrin, and two kinds of auxiliary acceptors (labeled as BT and TP), as well as five types of anchoring groups. The ground-state geometries, electronics, optics, and charge transfer properties of all free dyes including injection driving force (ΔGinj), regeneration energy (ΔGreg), and light-harvesting efficiency (LHE) were calculated. Additionally, reorganization energy (λtotal), electron affinity (EA), and ionization potential (IP) were also reported to confirm the transport properties of the designed dye. Furthermore, the interfacial system of dye@(TiO2)48 was further discussed to reveal the complexation energy of the system by considering the adsorption energy (Eads) between dyes and (TiO2)48. The results showed that the insertion of different auxiliary acceptors in the D-π-A-A motif and variations in the anchoring groups resulted in red-shift absorption along with the increase in photovoltaic properties. These results suggested that BT with the rhodanine-3-acetic acid group (BT4) and BT with 2-(1,1-dicyanomethylene)rhodanine group (BT5) and TP with the same rhodanine-3-acetic acid and 2-(1,1-dicyanomethylene)rhodanine groups (TP4 and TP5) had shown better properties among other candidates for DSSCs. BT4-BT5 and TP4-TP5 had pronounce effect on optical and charge transfer properties by showing small HOMO-LUMO gaps, red-shifted spectra (λmax), greater LHE and ICT characters, and maximum-negative Eads. Thus, our theoretical investigation using these auxiliary moieties can be helpful for the precise structural modifications and design for developing efficient dyes in dye-sensitized solar cells (DSSCs).

Organic materials based with D– π –A structure based on thiophene and anthracene for application in dye-sensitized solar cells

In search of new high-performance materials to be used in organic solar cells by changing the bridge of molecules already synthesized, we used the functional density theory (DFT) and Time-dependent density-functional theory (TD/DFT) with several methods such as B3LYP, PBEPBE, B3PW91, mPW1PW91 and the basic set 6-31G (d, p), the electronic structures and optoelectronic properties of four organic dyes based on 2-(6-substituted-anthracen-2-yl)-thiophene as the π conjugated bridge, different amines as electron donors, and cyanoacrylic acid group as an electron acceptor have been calculated and discussed theoretically in the aim to obtain the most suitable method. The calculated electronic levels HOMO, LUMO, and Egap of the studied compounds show that the B3LYP method with the 6-31G base set (d, p) offers better performances such as lower energy gap. Then, we studied the influence of the change of bridge (anthracene) by thiophene and benzene on the electronic, optical and photovoltaic properties of these organic dyes.TD-B3LYP functional was used to describe optoelectronic properties such as the UV–visible spectrum for the various compounds studied. Furthermore, the free energy of electron injection (ΔG inject), LHE and O.S were calculated and analyzed. In conclusion, the calculated results reveal that the new compounds studied can be used as good candidates for dye-sensitized solar cells (DSSC) due to its best electronic and optical properties and good photovoltaic parameters except for compound M3..

Triple bond rigidified anthracene-triphenylamine sensitizers for dye-sensitized solar cells

Two anthracene bridged triphenylamine sensitizers TPAA6 and TPAA7 were designed, synthesized and used as potential candidates for dye-sensitized solar cells. Investigations on structure-property relationship, photophysical, electrochemical and device dynamics were explored in detail. Absorption spectra revealed that both the dyes are capable of harvesting light up to 600 nm with properly positioned ground and excited states for efficient electron injection and regeneration. The current density-voltage (J-V) characteristics under one sun illumination revealed a power conversion efficiency of 3.56 ± 0.05% for TPAA6 and 4.38 ± 0.1% for TPAA7. IPCE plots were in accordance with the J-V data. The improvement in current density and voltage for TPAA7 was mainly attributed to the improved lifetime which was studied in detail by employing various perturbation techniques.

Facile fabrication of efficient, low-cost Cu2ZnSnSe4 cathode for highly-performance dye-sensitized solar cells

Kesterite-structure Cu2ZnSnSe4 (CZTSe) has been recommended to be a promising Pt-free counter electrode (CE) candidate for dye-sensitized solar cells (DSSCs), owing to its excellent catalytic activity, hierarchical microstructure, and natural abundance. Herein, based on a facile electrodeposition method and mild solvothermal treatment, we prepared great-crystallinity CZTSe nanostructure on FTO substrate as DSSCs cathode directly, demonstrating a satisfied power conversion efficiency of 7.56% and a relatively long-operation life performance. The impressive performance was ascribed from the CZTSe thin film good adhering to conductive substrate, high catalytic activity, effective photo-generated electron migration, and low charge transfer resistance at the interface of the catalytic material and substrate. Our present results prove that the CZTSe nanostructure is a promising and effective Pt-free counter cathode in dye-sensitized solar cells.

Modification of Energy Band Gap in Natural Dye-Sensitized Tio2 Nano Particles

The photovoltaic devices have been fabricated using conventional semiconductor materials such as silicon (Si) which are quite expensive and difficult to manufacture. Dye-sensitized solar cells (DSSCs) are attractive alternative to Si-based solar cells as they can be inexpensive, portable, thermally stable, light in weight and flexible. The pure TiO2 nano particles have been prepared by sol gel method for DSSC in this project. The anatase phase of TiO2 has been confirmed using XRD. Transmission Electron Microscopy has been used to the nano particle size of the TiO2 nano particles. The coating of natural dyes extracted from spinach and marry gold has been done on TiO2 nano particles. The Scanning Electron Microscope and EDX study reveals the morphology and elemental composition of the pure and natural dye coated TiO2 nano particles. Tauc’s Plots confirmed decrease in band gap with the natural dye coating. The natural dye coated nano particles are found to be better candidates for DSSCs.

Robust counter electrodes from nanoporous NiM (M = Pt, Pd) alloys for dye-sensitized solar cells

Alloys are a class of rising counter electrode (CE) electrocatalyst candidates for dye-sensitized solar cells (DSSCs). We present here the mild solution synthesis of NiM (M=Pt, Pd) alloys using zinc oxide nanorod templates and employment as CE electrocatalysts for liquid-junction DSSC applications. Due to the good matching of work functions to redox potential of I−/I3− redox couples and reduced charge-transfer resistance at CE/electrolyte interface, the electrocatalytic activity of NiPt CE and therefore cell performances have been markedly enhanced, yielding a promising power conversion efficiency of 8.27% in the liquid-junction DSSC platform.

Nitrogen-doped porous carbon prepared by a facile soft-templating process as low-cost counter electrode for High-performance dye-sensitized solar cells

Nitrogen-doping porous carbon (NPC) with high surface area is prepared by a simple soft-templating method and explored as a low-cost counter electrode for dye-sensitized solar cells. Nitrogen adsorption analysis shows that the as-prepared NPC has a high surface area and mesoporous structure. Electrochemical impedance spectroscopy test shows a low charge-transfer resistance of 0.77Ωcm2 for NPC electrode in iodide/triiodide redox electrolyte. Such excellent electrocatalytic activity can be attributed not only to good surface properties including high surface area and mesoporous structure but also to nitrogen doping in NPC framework. Among various nitrogen species in the NPC framework, pyridinic and quaternary nitrogen are considered to contribute significantly to the electrocatalytic activity. A conversion efficiency of 7.09% is achieved for dye-sensitized solar cells with NPC counter electrode at one sun illumination, which is comparable to that of the cell with Pt counter electrode. These results reveal that the NPC electrode is a promising counter electrode candidate for dye-sensitized solar cells.

Density functional investigation and some optical experiments on dye-sensitized quantum dots.

Dye-sensitized quantum dots (QDs) are promising candidates for dye-sensitized solar cells (DSSCs). Here, we report steady state (absorption and photoluminescence) optical measurements on several sizes of CdS QDs ligated with Coumarin 343 dye (C-343) and two different solvents, viz., chloroform and toluene. We further report detailed first principles density functional theory and time-dependent density functional theory studies of the geometric, electronic and optical (absorption and emission) properties of three different sized capped QDs, ligated with C-343 dye. The absorption spectrum shows a QD-size-independent peak, and another peak which shifts to blue with decrease in QD size. The first peak is found to arise from the dye molecule and the second one from the QD. Charge transfer using natural transition orbitals (NTOs) is found to occur from dye-to-QDs and is solvent-dependent. In the emission spectra, the luminescence intensity of the dye is quenched by the addition of the QD indicating a strong interaction between the QD and the dye.

TiO2 nanoparticle aggregations prepared by nitro-functionalized tripodal ligand as promising candidates for dye-sensitized solar cells

Tripodal tetraamine ligands were nominated as complexing agent in preparation of TiO2 nanoparticle via a two-step sol–gel method. The effect of complexing agents was investigated on the particle and aggregation size as well as optical and photovoltaic properties. The products were characterized by X-ray diffraction (XRD), Fourier transform infrared spectroscopy (FT-IR), transmission electron spectroscopy (TEM), scanning electron microscopy (SEM), and UV–vis spectroscopy. The results showed that the symmetry of ligands has a crucial effect on the size of the particles and the aggregations. Three different tripodal ligands were applied as complexing agents. Larger aggregation size with tiny nanoparticles was obtained from the sample prepared with Nitro-funtionalized ligand and led to improved photovoltaic performance due to enhanced photon scattering in the sample.

Theoretical screening of novel alkyne bridged zinc porphyrins as sensitizer candidates for dye-sensitized solar cells

Alkyne bridged porphyrin sensitizers have attracted great attention in the field of dye-sensitized solar cells (DSSCs) because of their excellent photo-to-electric conversion efficiencies, among which YD2 has reached 11% while YD2-o-C8 has reached 11.9% solely and 12.3% co-sensitized with other sensitizers. Design and screening of porphyrin sensitizer candidates with wider electronic absorption spectra to further improve the photo-to-electric conversion efficiencies of corresponding solar cells is still very important. Twenty novel alkyne bridged zinc porphyrin sensitizer candidates composed of the donors diarylamino-, tri-4-methylphenyl-, tri-hydroxyl- and tri-amino-substituted zinc porphyrins as well as the selected acceptors E, M, Q, R and S have been designed and calculated at the density functional B3LYP level. YD2 and YD2-o-C8 are also calculated at the same level for comparison. The result shows that the sensitizer candidates all have smaller HOMO–LUMO gaps as well as wider and red-shifted absorption bands than those of YD2 and YD2-o-C8. Most of the sensitizer candidates have appropriate HOMO and LUMO energy levels relative to the redox potential of the mediator and the TiO2 conduction band, showing that they are promising to provide comparable or even higher photo-to-electric conversion efficiencies than 11% of YD-2 or 11.9% of YD2-o-C8.

Structures, frontier molecular orbitals and UV–vis spectra of RuX(PPh3)(NHCPh2)L (X = Tp and Cp*; L = Cl and N3): A DFT study

Geometries of RuX(PPh3)(NHCPh2)(L) (X = hydridotris(pyrazolyl)borate (Tp) and pentamethylcyclopentadiene (Cp*); L = Cl and N3) are predicted from density functional theory (DFT) calculations at pure and hybrid functionals with DZVP2/DZVP mixed basis sets. The calculated values for the geometries are in very good agreement with experimental values; moreover, we have found that the pure functional (BP86) shows the better results in geometry calculations than hybrid functionals (B3LYP and M06). The frontier molecular orbitals (FMOs) and electronic transitions have been investigated as well. Our calculations show that a π electron-rich co-ligand (N3) increases the energies of occupied orbitals and reduces the energy gap of the HOMO–LUMO (ΔEL–H) in these complexes. The simulated UV–vis spectra of these complexes in methanol have been studied by using time-dependent density functional theory (TD-DFT). The conductor-like polarizable continuum model (CPCM) was employed to account for the solvent effect. A number of adsorption peaks are predicted in the visible region (400–800 nm) with non-zero oscillator strength. The strongest adsorption feature is associated to a transition from HOMO − 2 to LUMO which is assigned to metal-to-ligand charge transfer (MLCT) or metal/ligand-to-ligand charge transfer (MLCT/LLCT) depending on co-ligands. Compared to the Tp ligand, the red shift occurs obviously on RuCp* based complexes due to the π electron-donor and electron-rich characters of the Cp* ligand. According to our results, these complexes are good candidates for dye-sensitized solar cells (DSSCs) owing to their absorption intensities and wide absorption bands in the visible region.

N-Annulated Perylene as An Efficient Electron Donor for Porphyrin-Based Dyes: Enhanced Light-Harvesting Ability and High-Efficiency Co(II/III)-Based Dye-Sensitized Solar Cells

Porphyrin-based dyes recently have become good candidates for dye-sensitized solar cells (DSCs). However, the bottleneck is how to further improve their light-harvesting ability. In this work, N-annulated perylene (NP) was used to functionalize the Zn-porphyrin, and four "push-pull"-type NP-substituted and fused porphyrin dyes with intense absorption in the visible and even in the near-infrared (NIR) region were synthesized. Co(II/III)-based DSC device characterizations revealed that dyes WW-5 and WW-6, in which an ethynylene spacer is incorporated between the NP and porphyrin core, showed pantochromatic photon-to-current conversion efficiency action spectra in the visible and NIR region, with a further red-shift of about 90 and 60 nm, respectively, compared to the benchmark molecule YD2-o-C8. As a result, the short-circuit current density was largely increased, and the devices displayed power conversion efficiencies as high as 10.3% and 10.5%, respectively, which is comparable to that of the YD2-o-C8 cell (η = 10.5%) under the same conditions. On the other hand, the dye WW-3 in which the NP unit is directly attached to the porphyrin core showed a moderate power conversion efficiency (η = 5.6%) due to the inefficient π-conjugation, and the NP-fused dye WW-4 exhibited even poorer performance due to its low-lying LUMO energy level and nondisjointed HOMO/LUMO profile. Our detailed physical measurements (optical and electrochemical), density functional theory calculations, and photovoltaic characterizations disclosed that the energy level alignment, the molecular orbital profile, and dye aggregation all played very important roles on the interface electron transfer and charge recombination kinetics.

Theoretical design and screening of alkyne bridged triphenyl zinc porphyrins as sensitizer candidates for dye-sensitized solar cells

Alkyne bridged porphyrins have been proved very promising sensitizers for dye-sensitized solar cells (DSSCs) with the highest photo-to-electric conversion efficiencies of 11.9% solely and 12.3% co-sensitized with other sensitizers achieved. Developing better porphyrin sensitizers with wider electronic absorption spectra to further improve the efficiencies of corresponding solar cells is still of great significance for the application of DSSCs. A series of triphenyl zinc porphyrins (ZnTriPP) differing in the nature of a pendant acceptor group and the conjugated bridge between the porphyrin nucleus and the acceptor unit were modeled and their electronic and spectral properties calculated using density functional theory. As compared with each other and the experimental results of the compounds used in DSSCs previously, the molecules with a relatively longer conjugative linker and a strong electron-withdrawing group such as cyanide adjacent to the carboxyl acid group seem to provide wider electronic absorption spectra and higher photo-to-electric conversion efficiencies. The dye candidates ZnTriPPE, ZnTriPPM, ZnTriPPQ, ZnTriPPR and ZnTriPPS designed in the current work were found promising to provide comparable photo-to-electric conversion efficiencies to the record 11.9% of the alkyne bridged porphyrin sensitizer YD2-o-C8 reported previously.

Correction to “Theoretical Study of Sensitizer Candidates for Dye-Sensitized Solar Cells: Peripheral Substituted Dizinc Pyrazinoporphyrazine–Phthalocyanine Complexes”

Correction to “Theoretical Study of Sensitizer Candidates for Dye-Sensitized Solar Cells: Peripheral Substituted Dizinc Pyrazinoporphyrazine–Phthalocyanine Complexes”

Theoretical Study of Sensitizer Candidates for Dye-Sensitized Solar Cells: Peripheral Substituted Dizinc Pyrazinoporphyrazine–Phthalocyanine Complexes

We have carried out a theoretical study of the geometrical and electronic structures of a family of planar dimers constituted by zinc(II) pyrazinoporphyrazine and zinc(II) phthalocyanine with peripheral electron-donating and electron-withdrawing substituents R [where R = -OH (1), -C(CH(3))(3) (2), -CH(3) (3), -C(6)H(5) (4), -H (5), -CO(2)H (7), -NO(2) (7), and -PO(3)H(2) (8)]. The complexes are connected by varying the bridge (B) ligand, where, in 1-9, B is -CH= and, in 10-12, B is -N=, -O-, and -S-, respectively. The -CO(2)H group was included in complexes identified as 9-12. This was done because of the known properties of this group in acting as an anchor to adsorb a dye onto a semiconductor oxide. The aim of this work was to provide a useful theoretical basis for the design and screening of new potential dye candidates to be used in these devices, based on the properties of the dyes suitable for their good performance in solar cells, such as frontier molecular orbital spatial distributions; charge-separated states in the electronic transitions in the visible region of the spectrum; and importantly, the energy diagram of the frontier MOs of these dyes and the conduction band (CB) of the semiconductor, where the LUMO energy levels that are above of the CB suggest which dyes are capable of electron injection into TiO(2). In this sense, it is expected that complexes 1-5 and 9-12 should be very promising dyes to act as sensitizers. Finally, a linear correlation was found between the HOMO and LUMO energies of all of the systems and the Hammett constants, where these molecular orbitals become more stable when R is more electron-withdrawing.

Substituent effects on zinc phthalocyanine derivatives: A theoretical calculation and screening of sensitizer candidates for dye-sensitized solar cells

A series of unsymmetrical phthalocyanine sensitizer candidates with different donor and acceptor substituents, namely ZnPcBPh, ZnPcBOPh, ZnPcBtBu, ZnPcBN(Ph)2, ZnPcBNHPh, ZnPcBNH2, ZnPcBNHCH3 and ZnPcBN(CH3)2, were designed and calculated using density functional theory (DFT) and time-dependent DFT calculations. The molecular orbital energy levels, the molecular orbital spatial distributions and the electronic absorption spectra of the ZnPcB series molecules were compared with those of TT7 and TT8 to reveal the substituent effects of different donor and acceptor groups on the phthalocyanine compounds and select good sesitizer candidates. The results show that some of these compounds have considerably smaller orbital energy gaps, red-shifted absorption bands and better charge-separated states, causing them to absorb photons in the lower energy region. Several new absorption bands emerge in the 400–600nm region, which makes it possible for them to become panchromatic sensitizers. This characteristic is superior to the phthalocyanine sensitizers reported previously, including the current record holder, PcS6. The sensitizer candidates screened in the current work are very promising for providing good performance and might even challenge the photon-to-electricity conversion efficiency record of 4.6% for phthalocyanine sensitizers.