Electron Collection Efficiency Research Articles

Construction of homogeneous electron collection center at buried interface based on triazine-based graphdiyne for efficient perovskite solar cells

The properties of the buried interface between electron transport layer (ETL) and perovskite is critical factors to influence the performance of conventional perovskite solar cells (PSCs). Herein, functionalized triazine-based graphdiyne (Tz-GDY) nanospheres are prepared and employed to build up electron collection center and optimize the SnO2/perovskite interface. The pyrazine ring with homogeneous N element distribution and alkyne bond of Tz-GDY can passivate the undercoordinated Sn to remodel the electron density distribution around the Sn atoms and thus effectively eliminate the trap defects and inhibit the recombination loss significantly. In addition, the as-prepared Tz-GDY based nanospheres uniformly distribute at the SnO2/perovskite interface and a larger grain and more uniform perovskite film is obtained due to the increased contact angle. Moreover, Tz-GDY nanospheres can reduce the fermi energy level to facilitate the electron injection. Consequently, the Tz-GDY modified PSCs exhibits a champion power conversion efficiency of 24.83 % with effectively suppressed hysteresis. Our strategy proposes a more efficient electron collection method in buried interface, providing a guidance for constructing efficient PSCs.

Harnessing PbZrO3-Polymer composites for enhanced electron collection through advanced interfacial engineering

The integration of metal oxide-polymer composites into energy conversion devices presents a promising strategy for improving electron collection efficiency. This study addresses the performance challenges faced by Dye-Sensitized Solar Cells (DSSCs), particularly in enhancing light absorption and charge carrier transport. The investigate the use of hybrid PbZrO3-Polymer composites, specifically PbZrO3 Perovskite combined with PNMPy-PoA conducting polymers, to optimize electron collection in these devices. Utilizing advanced characterization techniques, including structural analysis, morphological studies, and electrochemical measurements, Author explore the synergistic interactions between the metal oxides and polymers. By incorporating PbZrO3 nanoparticles with conducting polymers (poly-o-anisidine and poly-N-methyl pyrrole) and organic DTTCY dyes, synergetic achieves a significant improvement in the power conversion efficiency (PCE) of DSSCs. Our results reveal that the optimized PNMPy-PoA-PbZrO3 counter electrode exhibits a photoelectric conversion efficiency of 3.46 % under ideal conditions, with reduced charge transfer resistance at the electrolyte-counter electrode interface. These findings highlight the effectiveness of hybrid metal oxide-polymer composites in enhancing electron collection and stability, offering substantial improvements in the performance of energy conversion devices.

High-performance oxygen terminated synthetic single crystal diamond detector for high gamma dose rate measurement

A high-performance oxygen terminated synthetic single crystal diamond (SCD) detector (4.5 × 4.5 × 0.5 mm3) is presented. The SCD detector exhibits an extremely low leakage current value of 0.29 pA/mm2 with an electric field of 0.3 V/μm. The charge collection spectrum measured with a238Pu source (5.48 MeV α-particles) irradiation shows that the electron and hole charge collection efficiency (CCE) reach as high as 99.1% and 98.9%, with an energy resolution as low as 2.87% and 2.53%, respectively, compared to Si detector. The SCD detector shows excellent radiation hardness and stability under 60Co γ-ray irradiation with a dose rate of 12.737 kGy/h at 150 V bias and is able to withstand a cumulative dose of up to at least 9.3 kGy. The detector output in current mode is linearly related to the dynamic dose rate (0.409 Gy/h-12.737 kGy/h). Similarly, the counting rate of the detector in counting mode exhibits a strong linear variation within the range of 2.6 mGy/h-1269.36 Gy/h. Our results fully indicate that our fabricated SCD detector can be potentially applied to harsh γ irradiation scenarios, which is of guiding significance on real-time dose monitoring.

Formation of a potential barrier by a ZnSXSe1−X electron-blocking layer to improve the efficiency of CdSe0.3S0.7/CdSe quantum dot sensitized solar cells

We designed and fabricated multilayer quantum dots sensitized solar cells (QDSCs) with TiO2 NPs/CdSe0.3S0.7/CdSe/ZnSXSe1−X, X = S/S + Se = 0, 0.7, 0.8, 0.9, and 1 photoelectrodes to achieve optimum power conversion efficiency (PCE). In the corresponding structure, incoming light is absorbed by the CdSe0.3S0.7 and CdSe quantum dots (QDs), while the ZnSXSe1−X QDs act as an electron blocking layer or passivation layer, forming an energy barrier that restricts electron mobility from the light absorbers to the polysulfide electrolyte. The beneficial effect of the alloyed ZnSXSe1−X layer is the adjustability of its nanoparticle size/bandgap energy proportional to variations in the concentration of anionic precursors X, according to optical results. The PCE value of the reference cell with the TiO2 NPs/CdSe0.3S0.7/CdSe photoanode is 4.15 %. Following the coating of ZnSe, ZnS0.7Se0.3, ZnS0.8Se0.2, ZnS0.9Se0.1, and ZnS QDs via two successive ionic layer adsorption and reaction (SILAR) cycles (2Sc) on the CdSe0.3S0.7/CdSe co-sensitized photoelectrode increasing stability and improving the PCE value to 4.9 %, 5.40 %, 5.70, 5.25 %, and 5.05 %, respectively. Next, by modifying the thickness of the champion cell's passivation layer, the QDSCs with TiO2 NPs/CdSe0.3S0.7/CdSe/ZnS0.8Se0.2 (3Sc) photoelectrode exhibit maximum photovoltaic performance parameters of short circuit current density (JSC) = 26.25 mA/cm2, open circuit voltage (VOC) = 560 mV, fill factor (FF) = 0.42 % and PCE = 6.15 %. This improvement in performance is the result of decreased internal energy loss and recombination of charge carriers at the interface between the electrolyte and photoelectrode, which increases electron collection efficiency and electron injection efficiency in the visible region according to the external and internal quantum efficiency curves.

Chiral Covalent Organic Framework Films with Enhanced Photoelectrical Performances.

The desirable superimposed stacking of two-dimensional covalent organic frameworks (2D COFs) benefits out-of-plane charge transfer, whereas the actual stacking deviation cannot leverage the potential of 2D COFs for optoelectrical applications. Herein, we report a chirality-induced strategy to control the parallel AA-stacking sequence for the β-ketoenamine-linked COF film supported on a FTO substrate. The resulting chiral modules are periodically distributed at the framework node, ensuring identical mirrored configurations of layers for parallel stacking. Such unique architectonics exhibit the prolonged charge carrier lifetime, fast charge-transfer dynamics, and ultrahigh electron collection efficiency, thereby allowing for the excellent photocurrent response of 38 μA/cm2 at 0.25 V (vs RHE). The origin of superior performances lies in the intensified exciton gradient distribution and electron density for photoinduced electron-hole dissociation and charge transfer, in stark contrast to achiral analogues. This study highlights the stacking sequence regulated by chiral nanoarchitectonics and promises great potential of chiral COFs in photoelectrical catalysis.

Competition between Transport and Recombination in Dye Solar Cells at Low Light Intensity

The efficiency of electron collection in a dye‐sensitized solar cell (DSC) is determined by a delicate balance between electronic transport and recombination losses caused by electron transfer to dye cations and electron acceptors. While state‐of‐the‐art DSCs have demonstrated quantitative electron collection under standard 1 sun conditions, the nonlinear nature of the trapping/detrapping dynamics in the photoanode with respect to the stored electronic charge can result in suboptimal performance under the low illumination intensity conditions commonly found indoors. Herein, the key factors influencing electron collection in relation to light intensity using impedance spectroscopy and numerical analysis are thoroughly examined. Impedance analysis reveals that the electron diffusion length tends to decrease as the quasi‐Fermi level is lowered, approaching the critical limit (Ln/d ≈ 1) at intensities characteristic of indoor illumination. A range of tert‐butyl pyridine concentrations and different thermal and chemical treatments of the TiO2 are tested, showing that this low intensity limitation is inherent to the multiple‐trapping mechanism that governs the functioning of a DSC. It is concluded that relatively high ideality factors, nonoptimal electrolyte compositions, or small variations in the quality of the TiO2 layer can result in electron collection limitations that are not apparent under 1 sun but become noticeable at low light intensities.

Improving the performance and stability of inverted perovskite solar cell modules by cathode interface engineering

Perovskite solar cells (PSCs) represent a highly promising photovoltaic technology wherein a low-work function metal cathode is essential for efficient electron collection. The effectiveness of PSCs is significantly enhanced by a well-designed cathode interface layer (CIL). Characterized by their simple structure and impressive modification capabilities, small-molecule CILs hold considerable commercial potential for advancing the performance of PSCs. Herein, we synthesized a conjugated small-molecule CIL, named FY1, for modulating the cathode interface of inverted PSCs to enhance the power conversion efficiency (PCE) and long-term stability. FY1 not only optimized the molecule/metal contact to reduce traps but also uniformly improved the efficiency and speed of extracting photogenerated electrons, facilitating their effective extraction at the cathode interface. FY1 modification reduced the work function of Ag, subsequently lowering the energy barrier for electron transfer from the electron transport layer to the external cathode metal. By employing FY1 as a CIL, a record-high PCE of 23.72 % and a fill factor of 82.3 % were achieved in inverted PSCs. Furthermore, FY1 modification increased the PCE of PSC modules with an active area of 14 cm2 to 21.8 %; after continuous illumination for 850 h, it retained approximately 98.5 % of the initial efficiency. These findings show that FY1 can assist in unlocking the full potential of this emerging photovoltaic technology.

Theoretical exploration of photoemission characteristics of GaAs nanowire array cathode based on photon-enhanced thermionic emission

The theoretical photoemission models of single GaAs nanowire and nanowire array cathode based on photon-enhanced thermionic emission (PETE) mechanism are respectively developed by utilizing two-dimensional continuity equations. Based on the built models in this work, the effect of several key factors on the quantum efficiency are also discussed. Results show that GaAs nanowire cathode exhibits the superiority of photoemission performance compared with GaAs film cathode at the spectral range of 300∼600 nm. Besides, the optimal wire diameter of GaAs nanowire cathode is in the range of 340∼360 nm. In addition, the nanowire cathode with low electron affinity of 0.3 eV achieves PETE effect under low temperature of 400 K, which is conducive to improve the stability of cathode. Moreover, increasing the incident light angle or decreasing the array spacing provides an effective method of obtaining high quantum efficiency of nanowire array cathode. Furthermore, the numerical difference between quantum efficiency and effective quantum efficiency implies that the low collection efficiency of emitted electrons is the main issue that hinders the application of PETE cathodes of GaAs nanowire array. The proposed GaAs nanowire array model would provide theoretical guidance for optimum design of PETE cathodes with nanoarray structure.

Using N-I-N Photodiodes Made of Perovskite Single Crystals for Low Noise Gamma-Ray Spectroscopy.

Solution-processed lead halide perovskite single crystals (LHPSCs) are believed to have great potential in gamma-ray spectroscopy. However, obtaining low-defect LHPSCs from a solution at low temperatures is difficult compared to obtaining Bridgman single crystals such as CdTe and Si. Herein, noise from the intrinsic defects of LHPSCs is considered as the main problem hindering their gamma-ray detection performance. By isolating the defect-induced holes in LHPSCs via energy barriers, we show that NIN photodiodes based on three types of LHPSCs, i.e., MAPbBr3 (MA = CH3NH3), MAPbBr2.5Cl0.5, and cascade LHPSCs, have demonstrated good energy resolution in the range of 6.7-10.3% for 662 keV 137Cs gamma-ray photons. The noise for >10 mm3 devices is low, in the order of 340-860 electrons, and the electron collection efficiency reaches 23-43%. These results pave the way for obtaining low-cost, large, high energy-resolution gamma-ray detectors at room temperature (300 K).

An Emerging Stannous Fluoride Complex‐Enabled Highly Efficient Electron Collection and High Stability of Tin‐Based Perovskite Solar Cells

In advancing high‐performance tin‐based perovskite solar cells, rapid crystallization and oxidation susceptibility are key challenges. SnF2, often added to control crystallization and oxidation, may impact cell performance, particularly postannealing. This study uses in situ variable‐temperature X‐Ray diffraction to examine SnF2's physicochemical behavior and phase transitions in these cells. The analysis highlights how residual SnF2 affects carrier recombination through energy‐level structures. Postfilm formation, SnF2 chemically interacts with 2,2′:6′,2″‐Terpyridine (TPY), forming a stannous fluoride complex that enhances electron transport and energy alignment. Crucially, TPY passivates surface defects and reduces tin vacancies, boosting device stability. The experimental results indicate that the unencapsulated devices in air atmosphere exhibit a stabilized power output retention rate above 90% of the initial efficiency after 29.5 h. After ≈800 h of continuous illumination in ambient air, the conversion efficiency can still be maintained above 100%. Remarkably, t90 (time to retain 90% efficiency) of the target device in pure oxygen is over 24 h.

Effect of fluorine on the photovoltaic properties of 2,1,3-benzothiadiazole-based alternating conjugated polymers by changing the position and number of fluorine atoms.

Fluorination is one of the most effective ways to manipulate molecular packing, optical bandgap and molecular energy levels in organic semiconductor materials. In this work, different number of fluorine atoms was introduced into the acceptor moiety 2,2'-dithiophene linked 2,1,3-benzothiadiazole, utilizing the alkylthiophene modified dithieno[2,3-d:2',3'-d']benzo[1,2-b:4,5-b] (DTBDT) as the donor unit, three polymers: PDTBDT-0F-BTs, PDTBDT-2F-BTs and PDTBDT-6F-FBTs were synthesized. With the number of fluorine atoms in each repeat unit of polymers varying from 0 to 2 and then up to 6, PDTBDT-0F-BTs, PDTBDT-2F-BTs and PDTBDT-6F-FBTs exhibited gradually downshifted energy levels and improved dielectric constants (εr) from 3.4 to 4.3 to 5.8, further successively increased charge transport mobilities. As a result, the power conversion efficiency (PCE) of the bulk heterojunction organic photovoltaic devices (BHJ-OPV) from the blend films of aforementioned polymers paired with PC71BM were gradually increased from 1.69 for PDTBDT-0F-BTs to 1.89 for PDTBDT-2F-BTs and then to 5.28 for PDTBDT-6F-FBTs. The results show that the continuous insertion of fluorine atoms into the repeating units of the benzothiadiazole conjugated polymer leads to the deepening of HOMO energy level, the increase of εr and the increase of charge mobility, which improve the efficiency of charge transfer and electron collection, thus improving the photovoltaic performance of BHJ-OPV.

3D structure of box-and-grid electron multiplier with higher electron collection efficiency

In this paper, the electron collection efficiency of dynodes in different electron multiplier (EM) structures is analyzed using Computer Simulation Technology. Three main factors that lead to low efficiency in electronic collection have been identified as crossing, trapped, and blocked electrons. The proportions of these three types of electrons are investigated to illustrate the characteristics of EMs with different structures. It is observed that the optimized 3D structure outperforms all 2D structures, and the reasons for this improvement are also discussed. The spiral EM is designed to achieve an average collection efficiency of 98.9% at the optimal parameters. By adopting the proposed structure, not only the size of the EM can be reduced, but also the gain of the EM can be significantly improved. Consequently, this will allow for a reduction in the operating voltage of the EM and prolong its lifetime.

Novel Porphyrinic Covalent Organic Polymer with Polarity-Switchable Dual Wavelength for Accurate and Sensitive Photoelectrochemical Sensing.

Herein, we synthesized a novel porphyrinic covalent organic polymer (TPAPP-PTCA PCOP) for constructing a polarity-switchable dual-wavelength photoelectrochemical (PEC) biosensor with ferrocene (Fc) and hydrogen peroxide (H2O2) as regulator and amplifier simultaneously. Interestingly, this new PCOP possessed both n-type and p-type semiconductor characteristics, which thus enabled the appearance of a dual-polarity photocurrent at two different excitation wavelengths. Furthermore, Fc and H2O2 could readily switch the photocurrent of PCOP to the cathode and anode stemming from its efficient electron collection and donation function, respectively. Based on these, a PCOP-based PEC biosensor skillfully integrating dual wavelengths with reliable accuracy and polarity switch with high sensitivity was instituted. As a result, the developed PEC biosensor exhibited a low detection limit down to 0.089 pg mL-1 for the most powerful natural carcinogen aflatoxin M1 (AFM1) assay. Impressively, the target exhibited a completely opposite photocurrent difference to the interfering substances, and the linear correlation coefficient of the assay was improved compared to single-wavelength detection. The PEC sensing platform not only provided a basis for exploring multicharacteristic photoactive material but also innovatively developed the detection mode of the PEC biosensor.

In-situ electropolymerization of congo red-doped polypyrrole and gold nanoparticle nanocomposites and its electrocatalytic application

A one-step electrochemical approach has been utilized to synthesize congo-red doped polypyrrole film embedded with gold nanoparticles (PPy-CR-AuNP). This study discusses for the first time the electrocatalytic properties of PPy-CR and PPy-CR-AuNP as counter-electrode in dye-sensitized solar cell (DSSC). Physicochemical characterizations of the films with and without AuNP have been presented. Both films/electrodes displayed excellent charge transfer abilities, as demonstrated by cyclic voltammetry analysis. Notably, PPy-CR-AuNP exhibited enhanced electron transfer kinetics with a 17% increase in electroactive surface area and improved efficiency in the I−/I3− redox pair activity compared to PPy-CR. Following extended storage under ambient conditions, PPy-CR-AuNP maintained a better mass transport and electron transfer at the electrode-electrolyte interface. The DSSC employing PPy-CR-AuNP as counter electrode exhibited a 12.5% enhancement in efficiency, lower electron transport time, higher electron recombination time and electron collection efficiency of up to 89%. Moreover, the electron decay rate was found to be 12.5% lower compared to the DSSC with PPy-CR electrode. These results demonstrated that PPy-CR-AuNP is an appropriate candidate for DSSC.

Photoemission enhancement of InxGa1-xN nanowire array photocathode

The semiconductor material InxGa1-xN can be used in optoelectronic devices to achieve a tunable wide spectral response. Based on “Spicer's model” and “Andachi's model”, a complete theoretical model of photoemission of reflective InxGa1-xN nanowire array photocathode is established. The results show that the photocathode has a sharp cut-off characteristic, and the increase of the nanowire height is conducive to enhancing the quantum efficiency in the response band. Both oblique light and additional electric field can improve the electron collection efficiency of the anode. With an incidence angle of 0° to 40°, the collection efficiency of photocathodes with H = 800 nm is improved, with a maximum increase of 50.21%. In addition, the electron collection efficiency of nanowire photocathode with H = 400 nm, β = 20°and Eout = 0.4 V/μm can be enhanced by 121% compared to the traditional planar photocathode. This work is expected to provide theoretical guidance for researching the InGaN photocathode electron source.

Effect of bias conditions on transient anode current for quasi-double-sided silicon drift detector with high energy resolution

Silicon drift detectors (SDDs) are widely applied for x-ray detection due to their remarkable energy resolution. The main contribution to energy resolution is the electrical noise of the measurement system. In addition, imperfect charge collection and ballistic deficits also deteriorate the energy resolution, which is closely related to bias conditions. However, bias condition's effect on energy resolution has been rarely reported. To investigate its effect on energy resolution, we proposed a quasi-double-sided silicon drift detector (QD-SDD) with a drift ring structure designed on the back side. QD-SDDs was simulated and verified to have more flexibility in bias conditions, achieving better electron collection efficiency and shorter collection time at higher bias voltages. Finally, the fabricated QD-SDDs were characterized using a55Fe radioactive source. The experimental results show that the energy resolution of the QD-SDD varies with different bias conditions. The optimal energy resolution is 170 eV under the optimized bias conditions.

Transformation of ICEBall to fIREBall for conversion electron spectroscopy

Conversion electron spectroscopy is a valuable tool in nuclear structure studies, but the complex spectra resulting from the high density of levels in the spectra of heavy nuclei make it difficult to extract the most beneficial information from singles measurements. This work reports on the transformation of ICEBall, which was a mini-orange spectrometer that was used in coincidence with various Germanium detector arrays, to the improved fInternal conveRsion Electron Ball (fIREBall) spectrometer for the improved measurements of E0 transitions and conversion electron coefficients. A combination of FreeCAD, COMSOL, and Geant4 simulations were implemented to optimize the geometries for the magnet filters used in the spectrometer to significantly improve the efficiency of electron collection in the energy range of interest 200 keV-1 MeV. The array of six mini-orange Si(Li) detectors are to be replaced with six new, thicker Si(Li) detectors. Experimental tests reported here show a peak improvement in absolute efficiency from 2.8% to 5.3% for the 482 keV K electron line in 207Bi for a single magnet filter and detector pair.

Synergistic influence of plasmonic Ag nanoparticles/La0.6Sr0.4CoO3/TiO2 heterostructured photoanodes boosted solar energy harvesting by dye-sensitized photovoltaics

Several hybrid composite photoanodes composed of easily synthesizable and cost-effective La0.6Sr0.4CoO3 (LSCO) nanoparticles (obtained by the sol–gel method) combined with TiO2 nanoparticles were prepared and investigated for their light-harvesting properties in dye-sensitized solar cells (DSSCs). To develop these effective photoelectrode nanomaterials for DSSCs, the pure inorganic perovskite La0.6Sr0.4CoO3 (2, 4, 6 and 8 %) as well as plasmonic silver nanoparticles decorated La0.6Sr0.4CoO3 (6 % La0.6Sr0.4CoO3/x%Ag, x = 1, 2.5, 5, 7.5 and 10 %) nanomaterials were added into the TiO2 photoanodes. The XRD, FESEM, EDS, BET FT-IR, DRS, PL, and dye loading were used to study all nanostructured photoanodes' structural and morphological properties. Based on the photovoltaic tests, it was found that the DSSC fabricated with TiO2 + 6 % La0.6Sr0.4CoO3 achieved the most enhanced efficiency of 6.04 % among the TiO2 + La0.6Sr0.4CoO3 (2, 4, 6, and 8 %) containing devices. Furthermore, the power conversion efficiency (PCE) values were increased when Ag plasmonic nanoparticles were decorated on the La0.6Sr0.4CoO3 crystalline lattice. The greatest PCE = 7.34 % was attained for the optimized solar cell assembled by TiO2 + 6 % La0.6Sr0.4CoO3/7.5 %Ag photoanode which yielded ∼ 2.35 and 1.21 folds increase in PCE compared to the DSSCs containing pristine TiO2 nanoparticles and TiO2/6% La0.6Sr0.4CoO3 photoelectrodes, respectively. Based on the photoelectrochemical analysis, this structure exhibited the fastest electron transport rate, the most effective photo-induced charge separation, the greatest electron collection efficiency, the highest dye loading capacity, and the least photoluminescence intensity (charge recombination), which all contributed to increasing the DSSC device's efficiency.

Interface optimization and growth control for high efficiency wide bandgap perovskite solar cells

High-performance wide bandgap perovskite single-junction solar cells (PSCs) are the key elements for the fabrication of high-efficiency tandem solar cells. However, the development of wide bandgap PSCs is currently limited by pernicious interface contact and uncontrolled crystal evolution. In this work, the potassium iodide (KI) additive and solvent annealing method simultaneously are employed to control crystallization kinetics evolution of triple-cation hybrid halide wide bandgap perovskites. The interface is modified with phenethylammonium iodide (PEAI) to form 2D PEAI2PbI4 layer to further enhance the electron collection efficiency and reduce non-radiative recombination caused by the defects trap between the perovskite and electron transport layer. As a result, the photovoltaic performance parameters of the PSCs devices for open-circuit voltage, short-circuit current, and fill factor could be increased from 1.14 V, 14.98 mA cm−2, and 53% to 1.22 V, 17.65 mA cm−2, and 73%, respectively, obtaining the impressive solar cell device with 15.7% power conversion efficiency. The improvement in photovoltaic performance should be attributed to the optimization of crystal evolution and management of interface contact. Therefore, this study provides a promising strategy for fabricating the high-performance wide bandgap PSCs.

Predicting the dye-sensitized solar cell performance of novel linear carbon chain-based dyes: insights from DFT simulations.

In this paper, we employ density functional theory (DFT) simulations to predict the energy conversion efficiency of a novel class of organic dyes based on linear carbon chain (LCC) linkers for application in dye-sensitized solar cells (DSSCs). We investigate the role of the anchoring group, which serves as a bridge connecting the linker and the surface. Specifically, we compare the performance of cyanoacrylic acid, dyes PY-4N and PY-3N, with that of phosphonate derivatives, dyes PY-4NP and PY-3NP, wherein the carboxylic group of the cyanoacrylic moiety is replaced with phosphonic acid. The observed variations in the UV/VIS absorption spectra have a slight impact on the light harvesting efficiency (LHE). Based on the empirical parameters we have taken into account, the electron injection efficiency (Φinj) and electron collection efficiency (ηcoll) values do not impact the short-circuit current density (JSC) values of all the studied dyes. The open-circuit voltage (Voc) is theoretically predicted using the improved normal model (INM) method. Among the dyes, PY-4N and PY-3N demonstrate the highest Voc values. This can be attributed to a more favorable recombination rate value, which is related to the energy gap between the HOMO level of the dyes and the conduction band minimum (CBM) of the surface. Dyes PY-4N and PY-3N are predicted to demonstrate remarkably high photoelectric conversion efficiency (PCE) values of approximately 21.79% and 16.52%, respectively, and therefore, they are expected to be potential candidates as organic dyes for applications in DSSCs. It is worth noting that PY-4NP and PY-3NP exhibit strong adsorption energy on the surface and interesting PCE values of 11.66% and 8.29%, respectively. This opens up possibilities for their application in DSSCs either as standalone sensitizers or as co-sensitizers alongside metal-free organic dyes or organic-inorganic perovskite solar cells.