SCAPS Simulation Research Articles

Modeling and Optimization of Modified TiO2 with Aluminum and Magnesium as ETL in MAPbI3 Perovskite Solar Cells: SCAPS 1D Frameworks.

The perovskite device, incorporating a modified nanostructure of TiO2 as the electron transport layer, has been investigated to enhance its performance compared to the pure TiO2 device. Various materials undergo electrochemical doping or treatment on TiO2 to improve their photocatalytic application, thereby enhancing the current density, minimizing recombination, and improving device stability. In this study, a numerical SCAPS simulation was employed to validate experimental findings from the literature. According to the literature, this marks the first instance of doping Al3+ and Mg2+ on TiO2 due to their ionic radius comparable to that of Ti4+, at different doping concentrations. The device was modeled and simulated with the experimental parameters of bandgap, series, and shunt resistances for pure TiO2, aluminum-doped TiO2 (Al-TiO2), and magnesium-doped TiO2 (Mg-TiO2). From the validated results, the Al-TiO2 and Mg-TiO2-based devices' configurations with minimum percentage errors of 0.427 and 2.771%, respectively, were selected and simulated across nearly 90 (90) configurations to determine the optimum device model. Optimizing absorber thickness, bandgap, doping concentration, metal electrode, as well as series and shunt resistance resulted in enhanced device performance. According to the proposed model, Al-TiO2 and Mg-TiO2 configurations achieved higher power conversion efficiency values of 19.260 and 19.860%, respectively. This improvement is attributed to the reduction in recombination rates through the injection of a higher photocurrent density.

Elucidating the improved properties of defect engineered lanthanum-doped nickel oxide as hole-transport layer in triple-cation perovskite solar cells

Charge recombination at the interface between the hole transport layer (HTL) and perovskite (PVK) has been a performance bottleneck for perovskite solar cells (PSCs). We present a detailed examination for the solar cell efficiency of the device using lanthanum (La)-doped nickel oxide (NiOx) as an HTL. The NiOx and La-doped NiOx films were prepared using the spray pyrolysis process. We employed low-temperature photoluminescence (LT-PL) to estimate the defect activation energy and utilized SCAPS 1D software to simulate the interface defect density. According to the data obtained, the interface between La:NiOx and PVK shows a lower activation energy for defects, indicating that it is more advantageous for charge transfer compared to the interface between NiOx and PVK. Utilizing SCAPS simulations the experimental JV curves closely match the simulated JV curves obtained from SCAPS simulations. These simulations were performed using optimal parameters, obtained by increasing the Rsh values and reducing the interface density in La:NiOx based PSCs. The interface defect densities are estimated to be La:NiOx/PVK and NiOx/PVK interfaces are 1 × 1012 cm−2 and 1.7 × 1012 cm−2, respectively. This indicates ≈70 % reduction in defect density at the La:NiOx/PVK interface compared to the NiOx/PVK interface. The conductivity values obtained from linear sweep voltammetry (LSV) are 1.01 × 10−3 S cm−1 for NiOx films and 1.21 × 10−3 S cm−1 for La:NiOx films. This indicates a significant enhancement of ≈20 % in the conductivity of La:NiOx films compared to undoped films. This leads to improvements in VOC and ultimately enhances the PCE. The calculating defect density at the HTL/PVK interface can contribute to the fabrication of futuristic highly efficient PSCs.

An optimized design to boost efficiency of CdTe-based solar cell using SCAPS simulator

In this investigation, a novel CdTe -based solar cell structure was developed using SCAPS-1D software to enhance solar cell efficiency through the incorporation of cost-effective and efficient materials. The proposed architecture, FTO/CdS/CdTe/C60/Ni, exhibited notable quantum efficiency QE in the visible spectrum, a high fill factor of 89.34 %, and a remarkable Power Conversion Efficiency of 29.36 %. The study aimed to evaluate how qualitative and quantitative material factors influence solar cell characteristics by optimizing the system efficiency and exploring the impact of different layers and parameters such as ETL, HTL, FTO, absorber layer thickness, and metal back contact. Additionally, the analysis considered the effects of wavelength and temperature on the solar cell device performance. Simulation results indicated that the optimal structure should include Ni as specific metal work functions, a C60 (ETL) layer thickness of 2 μm, a CdTe (absorber layer) thickness of 1.65 μm, an FTO layer thickness of 0.5 μm and a CdS (HTL) thickness of 0.01 μm. This study provides valuable insights for selecting material parameters and streamlining the fabrication of highly efficient CdTe -based solar cells.

Comparison of Pb-based and Sn-based perovskite solar cells using SCAPS simulation: optimal efficiency of eco-friendly CsSnI3 devices.

In this study, we employed the one-dimensional solar cell capacitance simulator (SCAPS-1D) software to optimize the performance of Pb-based and Sn-based (Pb-free) all-inorganic perovskites (AIPs) and organic-inorganic perovskites (OIPs) in perovskite solar cell (PSC) structures. Due to the higher stability of AIPs, the performance of PSCs incorporating Cs-based perovskites was compared with that of FA-based perovskites, which are more stable than their MA-based counterparts. The impact of AIPs such as CsPbCl3, CsPbBr3, CsPbI3, CsSnCl3, CsSnBr3, and CsSnI3, as well as including FAPbCl3, FAPbBr3, FAPbI3, FASnCl3, FASnBr3, and FASnI3, was investigated. SnO2 and Cu2O were selected as an inorganic electron transport layer (ETL) and a hole transport layer (HTL), respectively. CsSnBr₃, CsSnI₃, FASnCl₃, and FASnBr₃ exhibited higher efficiency compared to their Pb-based counterparts. Additionally, most Cs-based perovskites, excluding CsPbI₃, demonstrated better performance relative to their FA counterparts. CsSnI3 AIP device also shows the highest short circuit current density (JSC) of 32.85mA/cm2, the best power conversion efficiency (PCE) of 16.00%, and the least recombination at the SnO2/CsSnI3 interface. The thickness, doping, and total defect density of CsSnI3 PSC have been systematically investigated and optimized to obtain the PCE of 17.36%. These findings highlight the potential of CsSnI3 PSCs as efficient and environmentally friendly PSCs.

Optimizing CZTS Solar Cells Efficiency using Eco-Friendly Layers by SCAPS Simulation

Optimizing CZTS Solar Cells Efficiency using Eco-Friendly Layers by SCAPS Simulation

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.

Optoelectronic coupling of perovskite/silicon heterojunction tandem solar cell by SCAPS simulation

As for perovskite/silicon heterojunction tandem solar cell, we systematically studied on the impact of bulk defect density, electron/hole capture cross sections, perovskite bandgap, and thickness on the performance of perovskite top cells by SCAPS simulation. Additionally, we also explored how the thickness of both the silicon and the transparent conductive oxide (TCO) films influences the efficiency of the crystalline silicon bottom cells. The highest efficiency (η) achieved for a perovskite solar cell was 28.72 % (Jsc=28.00 mA/cm2, Voc=1.24 V, FF=82.73 %), while for a silicon solar cell, it reached 29.06 % (Jsc=42.65 mA/cm2, Voc=0.80 V, FF=85.16 %. Moreover, by optimizing parameters such as a perovskite bandgap of 1.50 eV with a thickness of 354 nm and a silicon substrate thickness of 125 µm, we successfully engineered optoelectronic coupling through current matching, achieving an optimal efficiency of 43.97 % (Jsc=26.76 mA/cm2, Voc=2.04 V, FF=80.54 %) for a two-terminal (2-T) tandem solar cell. Similarly, when the bandgap of perovskite is set at 1.45 eV with a thickness of 500 nm and silicon substrate thickness at 125 µm, we obtained an optimal four-terminal (4-T) tandem solar cell η reaching up to 43.96 %. These results have important implications for the selection of bandgap and thickness of perovskite and silicon substrate thickness in the practical preparation of 2-T and 4-T tandem solar cells.

Enhanced performance of perovskite solar cell via up-conversion YLiF4:Yb, Er nanoparticles

We report a simple and effective method for producing lanthanide ion-doped lithium-fluoride-based nanocrystals (YLiF4). We utilized those nanoparticles for up-conversion in fabricated perovskite solar cells. The obtained results shows that the up-conversion YLiF4:Yb, Er nanoparticles improve alignment of energy levels at interface between titanium dioxide and perovskite layer. This increases power conversion efficiency of fabricated perovskite solar cells from 19.45 % to 21.32 %. To enhance comprehension of the recombination mechanism and its correlation with the conduction band offset and defects, device models are additionally integrated into the SCAPS simulator. Subsequently, the obtained J-V simulation outcomes exhibit a favorable concordance with the experimental observations.

Replacing the electron-hole transport layer with doping: SCAPS simulation of lead-free germanium-based perovskite solar cells based on CsGeI3

In recent years, scientists have shown increasing interest in perovskite solar cells because of their remarkable light absorption capabilities and promising prospects, among which germanium-based perovskite solar cells have been praised for non-toxicity. However, the defects between the charge transport layers affect its performance, and the charge transport layer materials also bring environmental hazards due to some organic properties. In this work, we propose to replace the charge transport layer with a solar cell based entirely on the germanium-based perovskite absorption layer by varying the CsGeI3 doping concentration. We created n-CsGeI3 and p-CsGeI3 layers conducive to electron hole transport, thus effectively reducing the defects between the interface transport layers, improving the electron hole transport environment, and improving the transmission efficiency. We employed SCAPS software for designing and optimizing the cell structure, enabling us to model and fine-tune parameters such as band gap, thickness, doping concentration, and defect density. These optimizations led to the calculation of optimal values, resulting in an impressive 34.57 % efficiency. The cell structure developed in this work validates the feasibility of germanium-based perovskite solar cells without electron hole transport layer, reducing environmental risks and optimizing performance parameters to some extent. This provides a valuable reference for future research on such solar cells.

Improving the performance of Cu2ZnSn(S,Se)4 thin film solar cells by SCAPS simulation

The effect of Se/(S + Se) ratio, absorber thickness, series and shunt resistance on Cu2ZnSn(S,Se)4 (CZTSSe) solar cells were studied by one-dimensional solar cell capacitance simulator (SCAPS-1D). The efficiency exhibited an initial increase followed by a subsequent decrease as Se/(S + Se) ratio increased, achieving peak efficiency of 17.38 % at Se/(S + Se) ratio of 0.2. As absorber thickness increased from 0.5 to 1.5 μm, both the short circuit current and efficiency exhibited continuous improvement, which was attributed to the enhanced absorption and utilization of sunlight. However, when the thickness of absorber exceeded 1.5 μm, the transport of carriers across the absorber was difficult due to the excessive thickness, and the efficiency was almost not improved. The optimal device possessed efficiency of 17.91 %. Series resistance exerted a more substantial influence on efficiency than shunt resistance. To achieve high-efficiency CZTSSe devices, series resistance should be controlled below 2 Ω·cm2, and shunt resistance should be controlled above 600 Ω·cm2.

Comparative performance analysis of poly (3-hexylthiophene-2, 5-dial) and [6,6]-phenyl-C61 butyric acid methyl ester-based organic solar cells in bulk-heterojunction and bilayer structure using SCAPS

This work is concerned with the design and photovoltaic performance study of organic semiconducting materials-based solar cells using a SCAPS simulator. Organic solar cells are one form that absorbs light and produces electricity. They exhibit high power conversion efficiency, low manufacturing costs, lightweight, and flexibility which makes them a promising technology for renewable energy. We developed and designed organic solar cell devices with the structure ITO/PEDOT: PSS/P3HT: PCBM/PFN-Br/Al for bulk-heterojunction structure and ITO/PEDOT: PSS/P3HT: PCBM/PFN-Br/Al for bilayer structure where PEDOT: PSS and PFN-Br were used as hole and electron transporting layers (HTL and ETL) respectively. The short circuit current density versus voltage (J-V) characteristics as well as photovoltaic parameters namely open circuit voltage (VOC), short circuit current density (JSC), fill factor (FF), and power conversion efficiency (PCE) have been examined. In addition, the quantum efficiency (QE) of the two structures has been also studied. The effectiveness of the photovoltaic simulated systems has also been attempted to be enhanced by varying the absorber layer's thickness for both architectures. Later, this turned out that variations in the band gap of the absorber layer had an impact on the factors that determined how well solar cells performed. It has been found that the simulated bulk-heterojunction device exhibits 20.43% PCE whereas 3.52% PCE has been calculated from the simulated bilayer device.

Performance analysis of ecofriendly Ge based perovskite solar cell using computational approach

The present work deals with the simulation of lead-free germanium (Ge) based perovskite solar cell having structure: FTO/SnO2/MAGeI3/Spiro-OMeTAD/Au using one dimensional SCAPS simulator. Initially, the optimisations of absorber thickness and absorber defect density are performed to obtain an efficient and stable device structure. This optimisation results into higher conversation efficiency i.e., 25.34 % (Voc = 1.18 V, Jsc = 24.79 mA/cm2 and FF = 86.54 %). Further, the relations between optimised thickness and absorber defects are also verified and it is found that due to lower diffusion length of charge carriers, the optimised thickness decreases with increase in absorber defect.

Study the Effect of Thickness on the Performance of PM6:Y6 Organic Solar Using SCAPS Simulation

Study the Effect of Thickness on the Performance of PM6:Y6 Organic Solar Using SCAPS Simulation

FASnI3-based eco-friendly heterojunction perovskite solar cell with high efficiency

The advancement of tin(Sn)-based perovskite solar cells (PSCs) has piqued the curiosity of researchers. The use of device simulation software in this study allows for the realization of the FASnI3 PSCs n-i-p planar hetero-junction structure. The initial construction of the device is informed by the published experimental and simulation studies, which achieve efficiencies of 1.75 % and 1.66 %, respectively. On device performance, the effects of altering the thicknesses of the active layer, Charge-transporting layer are examined, along with the impacts of defect density, doping level, and ETL and HTL affinities. The final optimal performance characteristics of the PSCs module are found to be: a short-circuit current density (Jsc) of 32.14 mA/cm2, an open-circuit voltage (Voc) of 1.12 V, a fill factor (FF) of 73.61 %, and a power conversion efficiency (PCE) of 27.11 %. This is after the optimization of these fundamental parameters in a SCAPS simulation.

High Efficiency (22.46) of Solar Cells Based on Perovskites

In this research we have considered (CH₃NH₃PbX₃) (X=I,Cl,Br) as an absorber layer and Cu2O/spiro-OMeTAD/ P3hT/PEDOT:PSS as (HTM) along with PCBM/TiO₂ as (ETM). It is a solid-state planar heterojunction p-i-n solar cell with low p-type-doped, CH₃NH₃PbX₃ sandwiched between the p-type is called HTM layer and n-type. SCAPS-1D simulation software is used for numerical simulation to examine the influence of various electrical factors on the efficiency PCBM/CH₃NH₃PbCl3/P3hT,PCBM /CH₃NH₃PbI₃/P3hT,PCBM/MAPbCl₃/Cu2O,TiO2/MAPbCl₃/Sipro-OMeTAD, TiO₂/MAPbI3/Sipro-OMeTAD, PCBM /CH₃NH₃PbBr3/ PEDOT:PSS, and PCBM /CH₃NH₃PbI₃/ PEDOT:PSS heterojunction-based perovskite solar cell structures. With these variables an efficiency of 22.46% was obtained at 263.15(k). By using SCAPS simulation software

Boosting the performance of PBDB-T/ITIC based organic solar cell: A theoretical analysis utilizing SCAPS-1D

Solar cells have become the centre of academic research in recent times, primarily owing to their ability to generate cost-effective and environmentally friendly sustainable energy on a commercial and industrial level. In this study, we propose the initiation of a research attempt focused on polymer solar cells that employ PBDB-T/ITIC as the active material. To facilitate this investigation, we have employed SCAPS-1D, a robust simulation program widely recognized for its effectiveness in the field. The objective of this study is to enhance the efficiency of a polymer solar cell composed of PBDB-T/ITIC as the absorber, P3HT as the Hole Transport Layer (HTL), and WS2 as the Electron Transport Layer (ETL) through the utilization of SCAPS simulation techniques. By systematically manipulating various parameters within the SCAPS device simulator, we have successfully incorporated the impact of temperature, thickness, defect density, and metal contacts on key performance parameters such as Open Circuit Voltage (Voc), Short Circuit Current density (Jsc), Fill Factor (FF), and Power Conversion Efficiency (PCE). We have developed a novel polymer-based solar cell utilizing the PBDB-T/ITIC material, which exhibits enhanced efficiency, improved temperature stability, and reduced environmental impact. The findings of our study may have the potential to assist the thin-film photovoltaic industry in the development of economically feasible and highly efficient polymer based solar cells.

SCAPS simulation and DFT study of ultra-thin lead-free perovskite solar cells based on RbGeI3

To reduce fossil fuel usage and mitigate greenhouse effects, we have developed an ultra-thin, more stable, and environmentally friendly all-inorganic perovskite solar cell (PSC). We demonstrated the excellent stability of the perovskite absorption layer (RbGeI3) at both micro- and macroscales. The SCAPS software optimized a range of parameters, such as initial structure thickness, bandgap, and defect density, based on continuity equations, Poisson's equation, and transport equations, investigating their impact on device performance. Compared to the pre-optimized state, the optimized fill factor (FF) increased by 26%, and power conversion efficiency (PCE) improved by 34%, while the total thickness was only 700 nm, indicating lower overall stress and increased stability of the device. Additionally, we conducted density functional theory studies on RbGeI3. State density indicated a high hybridization between Ge and I atoms, aiding in forming stable chemical bonds, which was further supported by electron configuration. Charge difference density revealed charge transfer between I and Ge, enhancing the performance of PSCs. Elastic properties demonstrated that RbGeI3 not only exhibited good mechanical stability but also had good toughness, reducing stress during PSCs operation, which is crucial for long-term stability. Our study offers guidance for the development of more stable PSCs.

Variability of temperature on the electrical properties of heterostructured CIS/Cds through SCAPS simulation for photovoltaic applications

Renewable energy research has received tremendous attention in recent years in a quest to circumvent the current global energy crisis. This study carefully selected and simulated the copper indium sulfur ternary compound semiconductor material with cadmium sulfide owing to their advantage in photovoltaic applications. Despite the potential of the materials in photovoltaic devices, the causes of degradation in the photovoltaic efficiency using such compound semiconductor materials have not really been investigated. However, electrical parameters of the materials such as open circuit voltage, short circuit current density, and fill factor have been extensively studied and reported as major causes of degradation in materials’ efficiency. Furthermore, identifying such electrical characteristics as a primary degradation mechanism in solar cells, this study work is an ardent effort that investigates the materials' electrical behavior as a cure to the degradation associated with compound semiconductor-based photovoltaic. In this study, we numerically characterized the electrical properties such as fill factor, open circuit voltage, short circuit current density, power conversion efficiency, net recombination rate, net generation rate, generation current density, recombination current density, hole current density, electrons current density, energy band diagram, capacitance–voltage, electric field strength of the heterostructured CIS/CdS compound semiconductor material using SCAP-1D. We also investigated the effect of temperature on the electrical properties of heterostructured materials. The obtained results reveal the uniformity of the total current density in the material despite the exponential decrease in the electron current density and the exponential increase in hole current density. The extracted solar cell parameters of the heterostructured CIS/CdS at 300 K are 18.6% for PCE, 64.8% for FF, 0.898 V for Voc, and 32 mA cm−2 for Jsc. After the investigation of the effect of temperature on the CIS/CdS compound semiconductor material, it was observed that the solar cell was most efficient at 300 K. The energy band gap of the CIS/CdS compound semiconductor material shrinks with an increase in temperature. The highest net recombination rate and recombination current is at 400 K, while the net generation rate and generation current density are independent of temperature. The study, on the other hand, gave insights into the potential degradation process, and utilizing the study’s findings could provide photovoltaic degradation remediation.

Exploring the impact of kesterite charge transport layers on the photovoltaic properties of MAPbI3 perovskite solar cells

The pressing need for highly efficient renewable energy technologies has propelled research into perovskite solar cells (PSC) due to their excellent photovoltaic properties and high-performance potentials. This research investigates the performance and optimization of MAPbI3-based PSC, focusing on the use of different kesterite based hole transport layers (HTLs). Through a detailed analysis using SCAPs simulation software, the study explores the effects of charge transport layers, thickness, doping, defects, work function, and temperature on the solar cell’s performance, quantum efficiency, energy band alignment, absorption, electric field and recombination. The PSC design parameters were optimized to their highest potential. The best performance was demonstrated by ZnSe/MAPbI3/CBTS with PCE 21.01%. The research provides valuable insights into achieving highly efficient and stable photovoltaic technologies, contributing to the advancement of next-generation perovskite solar cells.

Experimental and Theoretical Investigations of MAPbX3 -Based Perovskites (X=Cl, Br, I) for Photovoltaic Applications.

This work mainly focuses on synthesizing and evaluating the efficiency of methylammonium lead halide-based perovskite (MAPbX3 ; X=Cl, Br, I) solar cells. We used the colloidal Hot-injection method (HIM) to synthesize MAPbX3 (X=Cl, Br, I) perovskites using the specific precursors and organic solvents under ambient conditions. We studied the structural, morphological and optical properties of MAPbX3 perovskites using XRD, FESEM, TEM, UV-Vis, PL and TRPL (time-resolved photoluminescence) characterization techniques. The particle size and morphology of these perovskites vary with respect to the halide variation. The MAPbI3 perovskite possesses a low band gap and low carrier lifetime but delivers the highest PCE among other halide perovskite samples, making it a promising candidate for solar cell technology. To further enrich the investigations, the conversion efficiency of the MAPbX3 perovskites has been evaluated through extensive device simulations. Here, the optical constants, band gap energy and carrier lifetime of MAPbX3 were used for simulating three different perovskite solar cells, namely I, Cl or Br halide-based perovskite solar cells. MAPbI3 , MAPbBr3 and MAPbCl3 absorber layer-based devices showed ~13.7 %, 6.9 % and 5.0 % conversion efficiency. The correlation between the experimental and SCAPS simulation data for HIM-synthesized MAPBX3 -based perovskites has been reported for the first time.