Transport Layer Material Research Articles

Piperazine‐Functionalized Arylene Diimides as Electron Transport Layers for High‐Efficiency and Stable Organic Solar Cells

AbstractIn organic solar cells (OSCs), electron transport layer (ETL) materials are typically designed with highly polar groups to lower the work function (WF) of the cathode and ensure solvent orthogonality. However, the increased surface energy associated with these polar groups results in significant hygroscopicity and poor interfacial contact with the active layer, posing a challenge for interlayer engineering that must balance device efficiency and stability. Herein, two novel arylene diimides (PDI‐P and NDI‐P) are developed with side chains that are end‐capped with piperazine groups, as opposed to the commonly used amine groups. As ETLs, these materials not only exhibit excellent electron conductivity but also effectively lower the WF of the silver cathode. Compared to the amine‐functionalized perylene diimide (PDI‐N), the piperazine‐functionalized perylene diimide (PDI‐P) exhibits reduced surface energy and hygroscopicity, resulting in improved wettability with the active layer and decreased moisture sensitivity. These characteristics contribute to enhanced interfacial contact and device stability. The PDI‐P ETL is compatible with various high‐performance electron acceptor materials, achieving high efficiencies across a wide thickness range of ≈7 to 30 nm, with a maximum efficiency of 19.8%. These findings highlight the great potential of PDI‐P as an ETL for high‐efficiency and stable OSCs.

Mitigating the interface defects influence on SnSe solar cells using optimized electron transport layer

The field of photovoltaics relies heavily on compound semiconductors, particularly those based on selenium. However, challenges in maintaining stoichiometry and the scarcity of elements like Indium and Gallium hinder their widespread adoption. Tin monoselenide (SnSe) emerges as a promising alternative to silicon, thanks to its favorable properties, including a high absorption coefficient, suitable band gap, and excellent chemical stability. Additionally, SnSe exhibits superior thermal stability and can maintain efficiency under a wider range of operating conditions. Its unique crystal structure allows for enhanced charge carrier mobility, facilitating better performance in thin-film applications. These attributes collectively position SnSe as a highly competitive material in the pursuit of efficient and reliable solar energy solutions. Despite its potential, there is a lack of research on low-efficiency solar cells based on SnSe, highlighting the need for further exploration. Our study advocates for a theoretical investigation into the factors affecting SnSe-based solar cell efficiency, focusing on loss mechanisms like bulk and interface recombination. We propose an analytical model that examines various recombination mechanisms and their interactions to enhance efficiency. Experimental results validate our model, revealing the pivotal role of recombination mechanisms at both bulk and interface levels. Besides, the suggested model is used as a fitness function for the Multi Objective Particle Swarm Optimization (MOPSO) technique to identify the optimal combination of design parameters that produced the highest efficiency. The optimized design with In2O3 and MgZnO as Electron transport layer (ETL) materials surpasses current efficiency limitations and explore efficient Cd-free electron transport layer with suitable band alignment. Overall, our strategy by combining analytical model with optimization technique provides insights and solution for enhancing SnSe-based solar cell efficiency, to exceed 13%.

A X-bit optimized 2D solid solution Ti3CNTx MXene as the electron transport layer toward high-performance perovskite solar cells

Electron transport layer (ETL) materials need to have good photoelectric properties and suitable energy levels to match the perovskite layer. Ti3CNTx MXene, a typical two dimensional (2D) solid solution, is a potential ETL material due to excellent conductivity and appropriate work function (WF). Herein, Ti3CNTx is obtained by optimizing the X-bit inside MXene, and is firstly used as a new ETL for perovskite solar cells (PSCs). Compared with Ti3C2Tx, Ti3CNTx possesses lower WF due to the existence of N-H bonds. And the energy level between Ti3CNTx and the perovskite layer is more suited to reduce energy loss. Moreover, Ti3CNTx interacts with I- ions to passivate defects, enhancing the quality of the perovskite film. As expected, the better power conversion efficiency (PCE) of Ti3CNTx-PSC reaches 20.16 %, which is one of the most outstanding PCE among 2D materials used as ETLs. More interestingly, the Ti3CNTx-PSC possesses better stability (the PCE retention rate is 70.3 % after 600 h in the air), as a stronger Pb-O bond can reduce Pb0 formation. This work not only reveals the mechanism of interaction between 2D solid solution materials and perovskite, but also explores the vast application prospect of solid solution MXene in PSCs.

A Pyrrole Modified 3,4-Propylenedioxythiophene Conjugated Polymer as Hole Transport Layer for Efficient and Stable Perovskite Solar Cells.

Despite the outstanding electric properties and cost-effectiveness of poly(3,4-ethylenedioxythiophene) (PEDOT) and its derivatives, their performance as hole transport layer (HTL) materials in conventional perovskite solar cells (PSCs) has lagged behind that of widely used spirobifluorene-based molecules or poly(triaryl amine). This gap is mainly from their poor solubility and energy alignment mismatch. In this work, the design and synthesis of a pyrrole-modified HTL (PPr) based on 3,4-propylenedioxythiophene (ProDOT) are presented for efficient and stable PSCs. As a result of the superior defects passivation ability, excellent contact with perovskite, enhanced hole extraction, and high hydrophobicity, the unencapsulated PPr-based PSCs showed the peak PCE of 21.49% and outstanding moisture stability (over 4000 h). This work highlights the potential application of ProDOT-based materials as HTL for PSCs and underscores the importance of the rational design of PEDOT and its derivatives.

High-Throughput Screening, Crystal Structure Prediction, and Carrier Mobility Calculations of Organic Molecular Semiconductors as Hole Transport Layer Materials in Perovskite Solar Cells

High-Throughput Screening, Crystal Structure Prediction, and Carrier Mobility Calculations of Organic Molecular Semiconductors as Hole Transport Layer Materials in Perovskite Solar Cells

Performance optimization of FASnI3 based perovskite solar cell through SCAPS-1D simulation

The article provides a detailed look at the fabrication of a high-performance structure for FASnI3-based perovskite solar cells (PSCs). The FTO/CeO2/FASnI3/CuI/Au structure is designed using the Solar Cell Capacitance Simulator in One Dimension (SCAPS-1D) to investigate the fabricated PSC's performance. This investigation's main objective is to improve PSCs performance by using non-traditional Hole transport layer (HTL) and Electron transport layer (ETL) materials, such as CeO2 and CuI, which have both been the subject of limited research. Moreover, the investigation seeks to determine the impact of several perovskite layer characteristics, including bandgap (Eg), electron affinity (χ), acceptor density (NA), thickness (t), and defect density (Nt). Additionally, this study also investigates the effect of various back contact work functions. Significant improvements in solar cell parameters, such as power conversion efficiency (PCE) from 22.06% to 24.87% and current density (Jsc) from 26.0274 to 30.675 mA/cm2, were observed by optimizing the device's parameters. In contrast, the fill factor (FF) and open circuit voltage (Voc) decreased their values from 86.13% to 87.10% and 0.9843 to 0.9308 V, respectively. These findings show that our designed solar cell structure performs better than those with conventionally used HTLs and ETLs. Consequently, this study highlights the potential benefits of lead-free PSCs and presents fresh opportunities for their development and use in various solar applications.

Hierarchical Nanostructures CuBi2O4 Integrated with Polyaniline Nanofibrous for Boosting Hole Extraction in Carbon-Based Perovskite Solar Cells.

Toward commercialization of carbon-based perovskite solar cells (C-PSCs), it is crucial to innovatively design inorganic hole transport layer materials that excel in extracting and transporting charge carriers to promote their photoelectric conversion efficiency (PCE). In this work, a novel and high-connectivity CuBi2O4-polyaniline nanofibrous (CuBi2O4-PN) reticular structure is created by integrating CuBi2O4 hierarchical microspheres (CuBi2O4 MS) with polyaniline nanofibrous. The introduction of CuBi2O4-PN as a hole transport layer (HTL) notably enhances the contact quality of the devices and substantially reduces the surface defects of C-PSCs. In a comparative analysis under identical experimental conditions, MAPbI3 devices incorporating CuBi2O4-PN HTL demonstrated a PCE of 14.79%, achieving a 44.3% increase over the reference device (10.25%). CuBi2O4-treated C-PSCs retained 89.9% of their original PCE after 45 days in storage, and they demonstrated improved stability over a longer time frame. This remarkable improvement in device performance can be attributed to the effective suppression of nonradiative recombination and the enhancement of the carrier transfer process in the device. Additionally, the unique interconnected reticular structure of CuBi2O4-PN provides efficient pathways for hole transfer, significantly contributing to the enhanced efficiency of the device.

Numerical study of proton exchange membrane water electrolyzer performance based on catalyst layer agglomerate model

In this work, a two-dimensional two-phase model of proton exchange membrane water electrolyzer (PEMWE) is developed, in which the catalyst layer (CL) is represented using agglomerate model. The effects of CL composition, porous transport layer (PTL) material properties and operating conditions on PEMWE performance are investigated. The results indicate that small size of catalyst agglomerate around 0.25 μm would benefit PEMWE performance. Appropriate increase of catalyst loading, porosity and ionomer volume fraction in the CL improves PEMWE performance, but their further increment leads to high mass transfer resistance, limiting the improvement of electrolyzer performance. The porosity and ionomer volume fraction of the catalyst layer are suggested to be lower than 0.5 and 0.6, respectively. The catalyst loading should be lower than 1.5 mg cm−2 when the CL porosity is higher than 0.3. The PTLs with high permeability, porosity and low contact angle is beneficial for the gas–liquid two-phase flow and avoiding the overheat and water shortage in the electrolyzer. Increasing the inlet velocity accelerates the bubble removal process, but might results in significant temperature drop, degrading the PEMWE performance. The most suitable temperature of inlet liquid is around 353.15 K. The results provide important guidance for the optimization design of high-performance PEMWE.

Formation of High-Photoresponsivity BaSi2 Films by Radio-Frequency Sputtering and Evaluation of a BaSi2/TiN/Glass Heterojunction by Transmission Electron Microscopy.

Barium disilicide (BaSi2) is a thin-film solar cell material composed of abundant elements, and its application potential is further enhanced by its formation on inexpensive substrates, such as glass. The effect of the substrate temperature on the co-sputtering of BaSi2 and Ba targets to form BaSi2 films on Si(111) and TiN/glass substrates was investigated. Contrary to expectations, the photoresponsivity reached maximum values exceeding 5 and 2 A W-1, respectively, the highest value ever reported for as-deposited samples formed at 750 °C, more than 100 °C higher than those reported previously. Because the photoresponsivity is proportional to carrier lifetime, this result indicates that high-temperature growth can bring out the high performance of BaSi2 as a light-absorbing layer. Because amorphous SiC (a-SiC) has a larger forbidden band gap and electron affinity than BaSi2, it is considered suitable as an electron transport layer (ETL) material for BaSi2 solar cells. On the basis of this, the formation of BaSi2 (absorption layer)/a-SiC (ETL)/TiN (electrode)/glass heterojunctions was also attempted, and the layered structure was examined by cross-sectional transmission electron microscopy (TEM). Polycrystalline BaSi2 films were found to be even on the amorphous layer by TEM. A high photoresponsivity of over 2 A W-1 was obtained. Therefore, the BaSi2/a-SiC/TiN structure provides a guideline for the structural design of BaSi2-based thin-film solar cells on glass.

Design and numerical investigation of Cs2SnI6 vacancy-ordered double perovskite solar cell

Perovskite solar cells (PSCs) represent an emerging technology in solar photovoltaics due to their outstanding optical and electrical characteristics. The urgency of lead-free solar materials has increased due to the environmental concerns. In light of these considerations, Cs2SnI6, a high-performance tin-based double perovskite, holds the potential to be a key absorber material in promoting the cell efficiency. In this paper, a device design of lead-free Cs2SnI6-based PSC is proposed based on an n-i-p planar structure. Through a comprehensive analysis by simulation using SCAPS-1D, the impacts of electron transport layer materials (SnO2, TiO2, CdS, GO, MZO) and hole transport layer materials (MoO3, Cu2O, CuI, Spiro-OMeTAD) with varying thicknesses as well as the donor density, acceptor density and the absorber thickness have been examined. Additionally, an examination is conducted on the performance metrics of PSCs, encompassing Voc, Jsc, FF, and PCE, while taking into consideration the influences of temperature, Rseries, and Rshunt. The results show that the optimized FTO/SnO2/Cs2SnI6/MoO3/Au device presents the highest PCE of 22.60 % at 300 K temperature, together with a visible quantum efficiency of 99.49 %. The appropriate thicknesses of the ETL, HTL, and absorber layer for achieving the optimal performances are 50 nm, 200 nm, and 450 nm, respectively. Also, the donor density and acceptor density for the best efficiency are both at 1018 cm−3. The values of Rseries, and Rshunt are 2 Ω cm2 and 6000 Ω cm2, respectively. This investigation demonstrates that the proposed vacancy-ordered double perovskite Cs2SnI6 solar cell is promising for photovoltaic devices due to the highlighted characteristics and optical parameters.

Theoretical insight on electronic and optical properties of some phosphorescent iridium(III) complexes for organic light-emitting diode devices

Organic light-emitting diode (OLED) structures have been extensively investigated because of their potential applications in various fields. It is known that organic or metal-mediated organic compounds are used in the layers of OLEDs. Within OLED materials, iridium(III) compounds have attract much attention owing to their many advantages. Therefore, we predicted the OLED behaviors of twenty-five phosphorescent iridium(III) complexes using theoretical chemical methods. All theoretical calculations were performed with the B3LYP hybrid functional using Gaussian 16 and Amsterdam Modeling Suite 2023 programs. While the 6–31G(d) basis set for non-metal atoms and LANL2DZ basis set for iridium metal was preferred in the computations carried out by using Gaussian program, whereas in the calculations performed with the Amsterdam Modelling Suite program, the TZP basis set was used for all atoms. From the theoretically obtained results, it is seen that Ir6, Ir7, Ir22-Ir25 complexes can be proposed as good candidate for hole injection layer materials in OLED based on indium tin oxide as an anode. Within complexes investigated, it has been determined that Ir16 and Ir17 complexes are the most suitable candidates for electron transport layer materials, whereas Ir16 complex can be used as both a hole transfer layer and ambipolar materials. Furthermore, it has been predicted that Ir4, Ir7, Ir8, and Ir23 complexes could be preferred as hole blocking layer compounds. From the detailed analysis of the singlet-triplet transitions of the complexes studied, it could be said that all iridium(III) complexes investigated could be used as highly efficient phosphorescent OLED molecules.

Novel dithieno[3,2-f:2’,3’-h]quinoxaline-based polymers as hole transport materials for perovskite solar cells

Two novel conjugated polymers comprised of 2,3-R2-di- thieno[3,2-f:2’,3’-h]quinoxaline, where R is 3’-(octyloxy)- phenyl (P1) or 2’-(2-ethylhexyl)thiophen-4’-yl (P2), and 2,1,3-benzothiadiazole have been synthesized using the Stille cross-coupling reaction. The synthesized polymers were investigated as hole transport layer (HTL) materials in perovskite solar cells. Polymer P2 as an HTL material provided improved short-circuit current and open-circuit voltage and, correspondingly, enhanced power conversion efficiency of perovskite solar cells compared to that of polymer P1.

Systematic anode engineering enabling universal efficiency improvements in organic solar cells

Anode modification and optimization is crucial towards improving performance of organic solar cells (OSCs). PEDOT:PSS is the most common choice as a hole transport layer (HTL) material, but suffers from issues including low conductivity. In this work, three alkyl amine derivatives - methylamine hydrochloride (MA), ethylamine hydrochloride (EA) and propylamine hydrochloride (PA) are doped into the commercially available Al 4083 PEDOT:PSS to form PEDOT:PSS-MA, PEDOT:PSS-EA and PEDOT:PSS-PA, as modified HTLs. All these modified HTLs exhibit improved chemical and electrical properties including work functions (WF), conductivities and charge carrier motilities. The alkyl amine doping shows compatibility in both Small Molecular Acceptors and All-Polymer OSCs. With PEDOT:PSS-MA demonstrates a highest PCE of 18.49 % compared to the 17.84 % of OSC devices prepared with pristine PEDOT:PSS with the PM6:L8-BO system, while PM6:PY-IT all-polymer OSCs improve PCE from 14.53 % to 15.22 %. AFM characterizations reveal that the introduction of the dopants have smoothened the surface morphology of spin-coated HTL films, which contributes towards more efficient charge extraction. In summary, this study not only presents a method of improving OSC efficiencies, but also provides insight and further possible directions towards anode optimization of OSCs.

Simulation and Optimization of Hole Transport Layer Performance of Lead‐Free Perovskite Solar Cells

AbstractThis article employs a combined approach using SCAPS and MS software to screen the cell structure combinations of various cell materials such as MASnI3, FASnI3, TiO2, C60, spiro‐OMeTAD, PTAA, CuI, CuSCN, Cu2O, and NiO. The structure of lead‐free perovskite solar cells (PSCs): FTO/TiO2/MASnI3/Cu2O/Au is identified as having the best cell performance. Based on Molecular Dynamics theory, in combination with physical experimental preparation and characterization results, it is found that Cu2O thin films treated with annealing at 388 °C, as the hole transport layer material, can significantly enhance the performance of PSCs. This optimization led to power conversion efficiency (PCE) and fill factor (FF) performance indicators reaching 29.2% and 87.32%, achieving excellent cell performance.

Semiconductor heterojunctions coated with reduced graphite oxide as electron transfer materials for high-performance perovskite solar cells

Exploring and insight into the relationship between the microstructure, light absorption performance, and carrier transport of perovskite light absorption layer materials and carrier transport layer materials is crucial for obtaining efficient and stable perovskite solar cells. We adopted a simple strategy to prepare a composite material known as reduced graphene oxide wrapped mesoporous hierarchical TiO2–CdS semiconductor heterojunctions (TiO2–CdS-RGO) as the electron transport layer in formamidine lead iodide perovskite solar cells. Compared with single TiO2 and binary composite, this composite material exhibits enhanced photoluminescence quenching, reduced photo generated carrier recombination rate, and improved electron transfer capability. Photovoltaic devices based on TiO2–CdS-RGO composite material showed a 14.5 % increase in short-circuit current density (JSC) and a 36.3 % increase in photoelectric conversion efficiency (PCE) compared to those with only TiO2. The improved optoelectronic properties observed with the TiO2–CdS-RGO as electron transfer layers can be attributed to several factors. On the one hand, mesoporous TiO2 with a high specific surface area is beneficial for perovskite infiltration and enhances electron transfer rate. On the other hand, the well-matching energy level structure among the three components aids in electrons extraction and reduces the recombination rate of photo generated charge carriers; In addition, RGO nanosheets with high conductivity serve as an efficient electron transfer network, providing a rapid charge transfer pathways, which is crucial for enhancing the photoelectric conversion performance of perovskite solar cells.

CuO nanoparticles for enhanced photoelectrochemical HER activity

Cupric oxide nanoparticles are a p-type semiconductor that can be used as a hole transport layer material in perovskite solar cells owing to their high electrical conductivity and stability. In the present work, CuO nanoparticles are synthesized using the hydrothermal technique, and their photoelectrochemical properties are studied through cyclic voltammetry. The X-ray diffraction patterns of the nanoparticles were analyzed for phase formation, revealing the monoclinic phase and further verified by the Rietveld Refinement. Thermogravimetric analysis shows a total weight loss of 13.47%. Transmission electron microscopy analysis suggests the formation of nanoparticles with an average size of 34 nm. The selected area electron diffraction analysis reveals the crystalline structure of the nanoparticles. The absorbance spectra of the nanoparticles were analyzed by UV–visible measurement, and Tauc's relation was used to estimate the optical bandgap. The XPS results align with the XRD results, indicating the formation of pure CuO nanoparticles. The developed catalyst's photoelectrochemical performance was investigated in the neutral solution for the hydrogen evolution reaction activity, and a high photocurrent density of −41.57 mA/cm2 was observed versus −0.6 V vs. RHE.

Inorganic charge transport layer for efficient Pb-free KSnI3 based perovskite solar cells: a theoretical study

The power conversion efficiency (PCE) of lead (Pb)-based perovskite solar cells (PSCs) is remarkably high; however, the toxicity of Pb poses a significant barrier to their commercial viability. In the current study, the effect of different charge transport layer (CTL) materials on the performance of the Pb free Sn-based (KSnI3) PSCs has been studied by using SCAPS simulations. Tin oxide (SnO2), zinc oxide, and titanium dioxide as electron transport materials, whereas spiro-OMeTAD, copper oxide (Cu2O), and nickel oxide as hole transport layer materials were iterated to achieve the optimum photovoltaic parameters. The photovoltaic parameters were optimized in terms of the active layer and CTL thicknesses, as well as the doping concentration, defect density, and interfacial defect density. Moreover, the impact of series and shunt resistance on the performance of PSCs is also investigated. The most efficient PSC with PCE of 21.75% was achieved with the device structure of FTO/SnO2/KSnI3/Cu2O. This efficiency is higher than previously reported KSnI3 based-PSCs. The SnO2 (ETL) and Cu2O were proven to be most efficient choices for the CTL materials. It was also observed that the carbon, nickel, and selenium can be a cost-effective alternative to gold for the rear contact. This study showcases how KSnI3 with inorganic charge transport layers stands as a prospective stable PSC with the potential to deliver clean, and green renewable energy solutions.

SCAPS-1D simulation and First-principles calculation of CsSnCl3 hole transport layer-free perovskite solar cells based on gradient doping

As the photovoltaic industry continues to evolve perovskite materials that are inorganic, non-toxic, and do not require a hole transport layer are particularly promising. However, such perovskite solar cells (PSCs) generally do not perform well. Therefore, we propose a gradient doped CsSnCl3 PSCs without hole transport layer (HTL) and investigate the optical and electrical properties of its absorption layer using first principles calculations. We further simulate and optimize this PSCs using SCAPS-1D software, focusing on various factors such as charge transport layer materials, perovskite layer thickness, doping concentration, and working temperature. Our comprehensive analysis also takes changes in the internal electric field and band structure in consideration. The study's results demonstrate that gradient doping creates an additional electric field, significantly improving the solar cell's photovoltaic conversion efficiency. When G=100, even with only two sublayers of gradient doping, a considerable performance boost is observed. The performance of optimized device is as follows: Voc = 1.1841 V, Jsc = 30.13298 mA/cm2, FF = 90.08 %, and PCE = 32.14 %. Compared with the initial PSC's efficiency of 13.93 %, it has significantly improved by 130.7 %. This research provides unique insights and guidance for the future design and manufacture of efficient, all-inorganic, non-toxic PSCs HTL-free.

Modified SnO2 Electron Transport Layer by One‐Step Doping with Histidine in Perovskite Solar Cells

Tin dioxide (SnO2), one of the best electron transport layer materials for perovskite solar cells (PSCs), has high electrical conductivity and low photocatalytic activity. However, the defects in its inside and surface result in nonradiative recombination at the SnO2/perovskite interface. Complex and time‐consuming passivation methods are not conducive to the commercialization of PSCs, and simple passivation strategies should be used to improve the photovoltaic performance of the devices. Herein, a facile and efficient method is proposed to simultaneously passivate the inside and surface defects by adding histidine (HIS) to SnO2 colloidal solution. This one‐step doping strategy also modulates carrier dynamics at the SnO2/perovskite interface. HIS reduces suspended hydroxyl groups, oxygen vacancies, and uncoordinated Sn4+ defects on the surface of SnO2, as well as uncoordinated Pb2+ and halogen vacancy defects at the buried interface of perovskite. Surprisingly, HIS can prevent perovskite from decomposition to form PbI2, which further decomposes to photoactive metallic Pb0 and I, causing ion migration in PSC. As a result, the PSC efficiency has significantly improved 23.11% after HIS doping. The efficiency of unencapsulated device with HIS is 94% of the primary efficiency after storage in relative humidity = 70 ± 5% for 1000 h.

2D Dion Jacobson/3D perovskite heterojunction solar cells without hole transport layer: Further optimize the performance by SCAPS-1D

The global energy demand is steadily increasing, prompting a widespread focus on renewable energy sources such as solar, wind, hydro, and biomass. Perovskite solar cells (PSCs) have gained considerable attention due to their remarkably high power conversion efficiency (PCE). The Dion-Jacobson (DJ) type two-dimensional layered perovskite material, lacking interlayer van der Waals interaction, enhances device stability significantly. Simultaneously, the heterojunction structure formed by MAPbI3 improves power conversion efficiency (PCE) while maintaining high stability. This study employs 2D Dion Jacobson/3D perovskite heterojunction solar cells for further optimization through simulation analysis using SCAPS-1D (Solar Cells capacitance simulator). The intrinsic impact of heterojunction perovskite solar cells is identified, and appropriate physical parameters are adjusted to approximate experimental results. Optimization variables include absorption layer thickness, absorption layer band gap, interface defect layer thickness, back contact material, and electron transport layer material, all influencing device performance differently. Determining the ideal absorption layer thickness based on absorption characteristics, a hole-free transport layer structure is adopted in this work to reduce production costs and process complexity. To enhance the responsiveness of DJ type two-dimensional layered perovskite materials to various light wavelengths and improve PCE, the simulation employs 3D graphics to optimize variables such as the absorption layer's band gap. The highest PCE achieved is 27.42 %. Additionally, the study explores device performance in a low-temperature operating environment (265 ∼ 325 K). At 265 K, the PCE and fill factor (FF) are 29.37 % and 85.45 %, respectively, indicating that 2D Dion Jacobson/3D perovskite heterojunction solar cells exhibit structural stability and high efficiency at low temperatures compared to other PSCs. These findings suggest promising practical applications in the fields of photovoltaics and optoelectronics.