SCAPS-1D Simulator Research Articles

Numerical study of P3HT-based hybrid solid-state qantum dot solar cells with CdS quantum dots employing different metal oxides using SCAPS-1D

This study presents a comprehensive numerical investigation into solid-state quantum dot solar cells (SSQDSCs) utilizing P3HT poly(3-hexylthiophene) as both a hole transport and absorber layer employing SCAPS-1D simulation software, the research explores the performance of cells composed of FTO (Fluorine-doped Tin Oxide) as the front contact, integrated with different metal oxides (Titanium dioxide (TiO2), zinc oxide (ZnO), and tin dioxide (SnO2), CdS (Cadmium sulfide )quantum dots, P3HT, and Pt (platinum )as the back contact namely Hybrid solar cell. The thickness of each layer is systematically optimized, and the influence of various CdS quantum dots sizes is thoroughly examined. The study also dived into the characterization of interface defects at the P3HT/CdS junction, involving modifications to the electron affinity of P3HT. Additionally, the impact of metal work function variations was also investigated analyzing at each case critical parameters such as open-circuit voltage (VOC), short-circuit current density (JSC), fill factor (FF), power conversion efficiency (PCE) and quantum efficiency. The results demonstrate that optimization of these parameters has the potential to elevate solar cell efficiency to 18%. These simulation findings offer valuable insights for comparative analysis and a deeper understanding of the challenges encountered in experimental research.

Design and performance exploration of Pb-free low-cost all-inorganic perovskite-inspired CuAgBi2I8 solar cells: theoretical approach

Abstract Organic–inorganic halide perovskites have demonstrated great potential for photovoltaic applications owing to their unprecedented optoelectronic properties and low manufacturing costs. However, the commercialization of this technology is hindered by its thermal instability and inherent toxicity. In this study, SCAPS-1D simulation software was used to study the performance of solar cell based on CuAgBi2I8, which is a novel inorganic non-toxic lead-free perovskite-inspired material. Different electron transport layers (TiO2, In2S3, ZnO, Zn0.75Mg0.25O,SnO2 and SrTiO3) and hole transport layers (CuI, PEDOT:PSS, CuSCN and Cu2O) were studied, our research indicated that SnO2 and NiO formed the optimal combination. Further analysis revealed that the optimal absorption layer thickness was 900 nm, the absorption layer doping concentration should be less than 1 × 1013 cm−3 and the defect density should be less than 1 × 1014 cm−3. The optimal thickness of SnO2 and NiO was 30 nm, the optimal doping concentration of SnO2 and NiO was 1 × 1020 cm−3, the defect density of absorber layer/SnO2 and absorber layer/NiO interfaces should be less than 1 × 1012 cm−3, C was the optimal back electrode material. Consequently, the optimal device configuration was identified as FTO/SnO2/CuAgBi2I8/NiO/C, the efficiency was improved from original 2.76% to 19.10% after above optimization. These results indicate that solar cell with CuAgBi2I8 as the absorber layer is a potential alternative to organic–inorganic lead halide perovskite solar cells.

Feasibility of Exceeding 20% Efficiency for Kesterite/c-Silicon Tandem Solar Cells Using an Alternative Buffer Layer: Optical and Electrical Analysis

Tandem solar cells have the potential to be more efficient than the Shockley–Queisser limit imposed on single junction cells. In this study, optical and electrical modeling based on experimental data were used to investigate the possibility of boosting the performance of kesterite/c-Si tandem solar cells by inserting an alternative nontoxic TiO2 buffer layer into the kesterite top subcell. First, with SCAPS-1D simulation, we determined the data reported for the best kesterite (CZTS (Eg = 1.5 eV)) device in the experiments to be used as a simulation baseline. After obtaining metric parameters close to those reported, the influence on the optoelectronic characteristics of replacing CdS with a TiO2 buffer layer was studied and analyzed. Different top subcell absorbers (CZTS0.8Se0.2 (Eg = 1.4 eV), CZTS (Eg = 1.5 eV), CZTS (Eg = 1.6 eV), and CZT0.6Ge0.4S (Eg = 1.7 eV)) with different thicknesses were investigated under AM1.5 illumination. Then, to achieve current matching conditions, the c-Si bottom subcell, with an efficiency at the level of commercially available subcells (19%), was simulated using various top subcells transmitting light calculated using the transfer matrix method (TMM) for optical modeling. Adding TiO2 significantly enhanced the electrical and optical performance of the kesterite top subcell due to the decrease in parasitic light absorption and heterojunction interface recombination. The best tandem device with a TiO2 buffer layer for the top subcell with an optimum bandgap equal to 1.7 eV (CZT0.6Ge0.4S4) and a thickness of 0.8 µm achieved an efficiency of approximately 20%. These findings revealed that using a TiO2 buffer layer is a promising way to improve the performance of kesterite/Si tandem solar cells in the future. However, important optical and electrical breakthroughs are needed to make kesterite materials viable for tandem applications.

Impact of graded CIGS absorber layer on Cd-free CIGS thin-film solar cell performance: Numerical optimization

Abstract This paper investigates replacing the CdS buffer layer with (Zn, Mg)O and Zn(S, O) double buffer layers. To increase the efficiency of the structure, our strategy involves numerically studying and comparing three types of CIGS bandgap absorber layers: FB (Flat Band), Double Gradient Bandgap (DG) with a high bandgap near the Mo contact (back side), a low bandgap near the buffer layer (front side), and a minimum bandgap between them, and Simple Gradient Bandgap (SG) with a high bandgap near the Mo contact (back side) and a low bandgap near the buffer layer (front side). Each type features different linear graded profiles in the thickness direction to determine the optimal bandgap gradient of the CIGS layer. The performance of the three types is numerically analyzed using the SCAPS-1D simulator. Simulation enables us to test multiple structural combinations efficiently, saving both time and money, while providing results that guide experimental research. The proposed device structure is composed of the following layers: ZnO:Al/n-Zn1-xMgxO/n- ZnSxO1-x/p- Graded-CuIn1-xGaxSe2 /Mo. To study the effects of linear bandgap gradient distribution of Ga⁄((Ga+In) ) ratio according to the thickness direction on CIGS solar cell performance, the electrical properties of the proposed CIGS model were initially matched with experimental data to confirm the structure's accuracy. It was found that the Double Gradient Bandgap (DG), with maxima of 1.44 eV at the back side (near Mo contact), 1.238 eV at the front side (near n-type buffer layer interface), and a minimum of 1.154 eV at a position of 1.7 µm from the back side, has a higher efficiency than the other structures with 26.22% (Voc = 0.8134 V, Jsc = 37.82 mA/cm², FF = 85.21%). Optimizing the bandgap gradient of the CIGS absorber layer helps improve the efficiency of CIGS solar cells. 

In-Silico Design and Optimization of p-BaSi₂/n-Bi₂S₃ Heterojunction for Enhanced Photovoltaic Performance

This study aims to explore the integration of Bi2S3 as an electron transport layer (ETL) in BaSi2-based thin-film solar cells for the enhanced performance. Using the globally accepted SCAPS-1D simulation tool, a novel device architecture consisting of Al/SnO2:F/Bi2S3/BaSi2/Ni was systematically designed and optimized. Key optimization parameters include the thicknesses, carrier concentrations, bulk defect densities of each layer, interface defects, operating temperature, and the influence of series and shunt resistance on overall efficiency. The simulation results reveal that a BaSi2 layer with an optimized thickness of 1 µm and a doping concentration of 5 x 1019 cm-3, yields noteworthy outcomes. Specifically, champion efficiency (

Investigation on indium concentration in two-terminal tandem indium gallium nitride solar cells by SCAPS-1D

Indium gallium nitride (InGaN) thin-film solar cell is a promising photovoltaic (PV) device. InGaN’s bandgap is tunable from 0.7 to 3.4 eV and it exhibits a high absorption coefficient exceeding 105 cm−1. Besides, InGaN solar cells can be used in tandem configuration, to effectively absorb the solar spectrum. Previous works found that increased indium (In) concentration leads to inverse relationship between open-circuit voltage (Voc) and power conversion efficiency (PCE) of the solar cell. This leads to deleterious device performance. This study aims to assess the performance of two-terminal InGaN tandem solar cells using SCAPS-1D simulation software. The findings revealed maximum short-circuit current density (Jsc) of 26.19 mA cm−2, open-circuit voltage (Voc) of 2.13 V, fill factor (FF) of 89.68%, and PCE of 30.17% from the tandem device. The results indicate that higher In concentration enhances light absorption and the overall PCE, with tandem cells outperforming single-junction cells. This study makes a valuable contribution to the advancement of high-efficiency solar technology based on InGaN.

Optimization of Sr3NCl3-based perovskite solar cell performance through the comparison of different electron and hole transport layers

Strontium Nitride Trichloride (Sr3NCl3) is a promising absorber material for solar cells due to its unique structural, electrical, and optical properties. We conducted a thorough investigation to scrutinize the structural, optical, and electronic characteristics and the photovoltaic efficiency of double-heterojunction solar cells utilizing Sr3NCl3 absorbers. Various metals were evaluated for the front and rear contacts to determine the optimal metal-semiconductor interface, with the study determining that silver (Ag) is the most suitable option for the front contact and nickel (Ni) for the back contact. The PV performance of innovative Sr3NCl3 absorber-based cell structures was evaluated with two different Hole Transport Layers (HTLs), MASnBe3 and CBTS, alongside ZnO and WS2 serving as the transition metal dichalcogenide (TMD) Electron Transport Layers (ETLs). This investigation examined a range of factors, such as layer thickness, operational temperature, doping density, defect densities at both the interfaces and within the bulk, carrier generation and recombination rates, quantum efficiency (QE), series versus shunt resistance, absorption coefficient, and current density-voltage (J-V) characteristics, utilizing the SCAPS-1D simulator software. Fine-tuning of both two HTL and ETL revealed that the highest power conversion efficiency (PCE) of 27.34 % with JSC of 19.78 mA/cm2, fill factor (FF) of 88.84 %, and VOC of 1.56 V was achieved with MASnBe3 HTL and ZnO ETL, while the lowest PCE of 25.55 %, with JSC of 19.77 mA/cm2, FF of 89.07 %, and VOC of 1.45 V was obtained for CBTS HTL and WS2 ETL, respectively. These findings highlight the promising potential of Sr3NCl3 absorbers with ZnO as ETL and MASnBe3 as HTL for developing advanced perovskites heterostructure solar cells for enhanced performance in the future.

Enhancing SrZrS3 perovskite solar cells: A comprehensive SCAPS-1D analysis of inorganic transport layers

In the quest for sustainable energy, perovskite solar cells have emerged as promising candidates due to their high power conversion efficiencies and excellent optoelectronic properties. This study focuses on SrZrS3, a lead-free chalcogenide perovskite, and its integration with various inorganic transport layers for enhanced photovoltaic performance. Using SCAPS-1D simulation software, the effects of different electron transport layers (ETLs) and hole transport layers (HTLs) on device efficiency were systematically explored. The device with a-Si:H as the HTL and ZnS as the ETL (aSi-3) shows the highest efficiency of 20.01 % resulting from better energy band alignment and reduced recombination losses. This study highlights the importance of optimizing transport layers for enhancing SrZrS3-based solar cells, offering insights for developing high-performance, lead-free 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.

A thorough investigation of HTL layers to develop and simulate AgCdF3-based perovskite solar cells

Perovskite photocells are gaining attention mainly because of their special features. The purpose of this work is to use the SCAPS-1D simulator to model the action of absorbers in perovskite photocells that are based on silver cadmium fluoride. This research investigates how varying HTLs (Cu2O and P3HT) combined with an In2S3 ETL influence the efficiency of these solar cells. The PCEs are 30.33 and 30.02 %, with VOC of 0.91 and 0.90 V, JSC of 42.00 and 41.88 mAcm−2, and FF of 79.45 and 79.59 % for Cu2O and P3HT HTLs, respectively. After optimizing the device (Al/FTO/In2S3/AgCdF3/Cu2O/Ni), this study also looks at how the optimized thickness of ETL and HTL, acceptor density, donor and defect density, temperature, J-V and QE properties, generation and recombination rates, series, and shunt resistance impact performance. This comprehensive simulation research enables scientists to create cost-efficient and highly effective PSCs, furthering advancements in solar technology.

An inorganic Lead-free Cs2SnI6-based perovskite solar cell Optimization by SCAPS-1D

Cs2SnI6 is an environmentally friendly and reliable perovskite solar cell (PSCs) material. Its optimal band gap and strong light absorption make it a promising candidate for the absorption layer. However, the current challenge is to improve its photoelectric conversion efficiency. To address this, this study investigates the performance of PSCs based on Cs2SnI6 using SCAPS-1D simulation. The influence of various factors on PSC performance is examined, including different hole transport layers(HTLs) and electron transport layers(ETLs), perovskite layer thickness, ETL doping density, HTL doping density, absorber doping density, perovskite layer defect density, different back contacts and temperature. Finally, a Cs2SnI6-based solar device with an inorganic configuration of FTO/NiO/Cs2SnI6/SnO2/Au has been developed, reaching the power conversion efficiency(PCE) of 28.69%. The study demonstrates that Cs2SnI6 PSCs exhibit promising photovoltaic performance, offering valuable insights for the solar energy sector in the production of cost-effective, efficient, and environmentally friendly Cs-based perovskite solar cells.

Examining the electronic, structural, optical, and photovoltaic capabilities of Sr3AsBr3 perovskite under tensile and compressive strains with DFT and SCAPS-1D

A significant amount of interest in the field of solar energy has recently been generated by the remarkable optical, structural, and electronic attributes of inorganic perovskite-based substances. A thorough investigation was conducted on how tensile along with compressive strains influence the electronic and optical properties of halide perovskite Sr3AsBr3, utilizing FP-DFT. The PBE functional is used to determine the direct bandgap of 1.512 eV for unstrained Sr3AsBr3 at the Γ position. The bandgap redshifts (1.216 eV at -4 % strain) under compressive strain and slightly increases (1.728 eV at +4 % strain) under tensile tension, causing the absorption coefficient to blueshift. The optical properties, including the functions of dielectric, electron energy loss function, and absorption coefficient, all indicate a considerable capacity for absorption in the area of the visible spectrum, and the band characteristics of this component agree with these qualities. We used Sr3AsBr3 absorbers and CdS electron transport layers (ETL) with different thicknesses, defect densities, and doping concentrations to study solar power capabilities using the SCAPS-1D simulator. The most effective arrangement (at -4 % strain) had a fill factor (FF) of 86.76 %, a short-circuit current density (JSC) of 37.5593 mAcm−2, an open-circuit voltage (VOC) of 0.8712 V, and a power conversion efficiency (PCE) of 28.39 %. Our findings support additional research into Sr3AsBr3, a promising perovskite for optoelectronic uses.

Mathematical modeling of various CdTe/CISSe based hetero-structure photovoltaic cells incorporating Si and CdS: using Scaps 1D simulator

Mathematical modeling of various CdTe/CISSe based hetero-structure photovoltaic cells incorporating Si and CdS: using Scaps 1D simulator

Investigating the influence of the Ag and Al co-doping in ZnO electron transport layer on the performance of organic-inorganic perovskite solar cells using experimentation and SCAPS-1D simulation

The sufficient material selection of electron transport layer (ETL) enormously promises exceptional conversion efficiency from perovskite (PVT) solar cells (PSCs), which in turn give rise to their rapid establishment in world-wide photovoltaic (PV) market. Among the tactics exerted on ETLs, and thus, intensifies the adequacy of associated PSCs, the methodology of doping stands productive. Therefore, this research validates the implementation of such effectual ETLs on widely approved methyl ammonium lead triiodide (MAPbI3)–based PSCs. The work brings together two versions of zinc oxide (ZnO) ETLs: one in its pristine form, and the other is aluminum (Al) co-doped with silver (Ag) represented as Ag-AZO. The investigation launches the PV capabilities of Ag-AZO ETL against its undoped correspondent. Accordingly, the earlier part of the investigation centers on the experimental assessment of ZnO and Ag-AZO nanoparticles (NPs) affirming their material and morphological aspects. Later, the research deals with the involvement of both NPs as ETLs signifying the PV potential of MAPbI3–based PSCs through comprehensive numerical analysis. The judgements of investigation declare that MAPbI3–based PSC with Ag-AZO ETL yields a desirable power conversion efficiency (PCE) of 27.26% against 25.98% from control cell. The investigation will definitely enlighten the development of forthcoming efficient PSCs incorporated with appropriate multiple metals co-doped ETLs.

Parametric optimization for the performance analysis of novel hybrid organo-perovskite solar cell via SCAPS-1D simulation

The perovskite and organic solar cells are becoming the most cognizant of the photovoltaic communities. The Spiro-OMeTAD organic hole transport layer (HTL) shows a significant impact on the CH3NH3SnI3 perovskite solar cell (PSC) with TiO2 as the electron transport layer (ETL). So, we optimized the physical and electrical parameters of the organic HTL. Electrical optimization shows that the power conversion efficiency (PCE) of the cell can reach up to 18.10% for the electron affinity of the organic HTL material of about 2.5eV. Further, the interpretation of the practical scale of series and shunt resistance reveals the maximum PCE of the cell as 13.30% at 0.5Ωcm2 and 1×106Ωcm2 respectively. Also, the performance of the cell is analyzed for the hole mobility of the organic HTL material, which revealed the best PCE of the cell to 13.31%. Moreover, the physical parameters are also optimized for the cell performance with illumination intensities which pointed out that the performance of the novel organic HTL perovskite solar cell is optimum for illumination intensity around 0.5Sun (500Wm-2). Finally, the overall light harnessing efficiency or PCE of the proposed solar cell is declared to be 13.30%, and the other performance parameters as open circuit voltage (Voc), short circuit current (Jsc), and fill factor (FF) are 0.764V, 25.86mAcm−2 and 67.29%, respectively.

Simulation of high efficiency hybrid FTO/TiO2/CH3NH3SnI3/RGO based solar cell using SCAPS-1D

A hybrid structure of fluorine-doped tin oxide (FTO)/titanium dioxide (TiO2)/methylammonium tin triiodide (CH3NH3SnI3)/reduced graphene oxide (RGO) based solar cell has been designed and simulated using SCAPS-1D simulation tool. The three layers of the solar cell have been organized like TiO2 acting as an electron transporting layer (ETL), CH3NH3SnI3 serving as the photon absorption layer, and reduced graphene oxide (RGO) acting as the hole transporting layer (HTL). The thickness of the ETL and HTL layers are maintained at 300 nm each. The absorption layer thickness has been optimized and kept at 450 nm to get enhanced efficiency. The experimental absorption data from the referred articles of the materials are incorporated with the simulation to obtain convincing result. Simulated device parameters, such as efficiency, open-circuit voltage, short-circuit current density, and fill factor have been found to be 19.30 %, 1.070 V, 41.66 mA/cm2, and 43.27 %, respectively at 300 K temperature. Moreover, a study of the absorption layer defect density (109–1017 cm−2) has also been conducted for the device, revealing an almost inverse proportionality with the efficiency of the device. In addition, the device FTO/TiO2/CH3NH3SnI3/RGO has been examined with the various temperature range from 270 K to 400 K. The device, with a high offset band structure and high mobility ETL and HTL layers, shows promising candidate for solar cell applications.

Performance and stability of different all-inorganic and hybrid organic-inorganic perovskites in p-n planar device structure FTO/SnO2/Perovskite/Cu2O/Carbon using SCAPS-1D simulation

Performance and stability of different all-inorganic and hybrid organic-inorganic perovskites in p-n planar device structure FTO/SnO2/Perovskite/Cu2O/Carbon using SCAPS-1D simulation

Machine learning driven performance for hole transport layer free carbon-based perovskite solar cells

The rapid advancement of machine learning (ML) technology across diverse domains has provided a framework for discovering and rationalising materials and photovoltaic devices. This study introduces a five-step methodology for implementing ML models in fabricating hole transport layer (HTL) free carbon-based PSCs (C-PSC). Our approach leverages various prevalent ML models, and we curated a comprehensive dataset of 700 data points using SCAPS-1D simulation, encompassing variations in the thickness of the electron transport layer (ETL) and perovskite layers, along with bandgap characteristics. Our results indicate that the ANN-based ML model exhibits superior predictive accuracy for C-PSC device parameters, achieving a low root mean square error (RMSE) of 0.028 and a high R-squared value of 0.954. The novelty of this work lies in its systematic use of ML to streamline the optimisation process, reducing the reliance on traditional trial-and-error methods and providing a deeper understanding of the interdependence of key device parameters.

Numerical optimization of lead-based and lead-free absorber materials for perovskite solar cell (PSC) architectures: A SCAPS-1D simulation

Numerical optimization of lead-based and lead-free absorber materials for perovskite solar cell (PSC) architectures: A SCAPS-1D simulation

Numerical investigation on non-toxic double perovskites A2(BB′)X6 for all-inorganic efficient photovoltaics

Presently, the Bi-based 3D A2(BB′)X6 double perovskites (DPs) show an excellent photovoltaic (PV) performance with ambient stability compared to Pb-based counterparts. The structural, electronic, and optical properties analyses of A2BiCuX6 (A=Cs, Rb, K, X=I, Br, Cl) DPs are performed by CASTEP software, and the Cs2BiCuI6 is found to be the best suitable absorber among all of them. The density of states calculation reveals that Cu-3d and X-p orbitals are the major contributors to valence band maxima (VBM), whereas Bi-6p orbitals are responsible for the contribution to conduction band minima (CBM). Using SCAPS-1D simulation tool, the impact of variation in thickness, defect density, mobility of charge carriers, series resistance (RS), shunt resistance (RSh), and device temperature on PV performance of the device has been analysed. The optimised all inorganic FTO/WS2/Cs2BiCuI6/MXene/Pt structured device has provided an excellent PV performance i.e., PCE of 31.25 %, FF of 82.71 %, VOC of 1.24 V, and JSC of 30.40 mA/cm2 using 2D structured ETL (WS2) and HTL (MXene). This analysis provides an advanced understanding of cheap, environmentally stable, easily obtainable Bi-Cu based DP counterparts, which can be used in the fabrication of PV cells practically.