Design and Optimization of High-Performance Novel RbPbBr3-Based Solar Cells with Wide-Band-Gap S-Chalcogenide Electron Transport Layers (ETLs).

Inorganic cubic rubidium-lead-halide perovskites have attracted considerable attention owing to their structural, electronic, and unique optical properties. In this study, novel rubidium-lead-bromide (RbPbBr3)-based hybrid perovskite solar cells (HPSCs) with several high-band-gap chalcogenide electron transport layers (ETLs) of In2S3, WS2, and SnS2 were studied by density functional theory (DFT) and using the SCAPS-1D simulator. Initially, the band gap and optical performance were computed using DFT, and these results were utilized for the first time in the SCAPS-1D simulator. Furthermore, the impact of different major influencing parameters, that is, the thickness of the layer, bulk defect density, doping concentration, and defect density of interfaces, including the working temperature, were also investigated and unveiled. Further, a study on an optimized device with the most potential ETL (SnS2) layer was performed systematically. Finally, a comparative study of different reported heterostructures was performed to explore the benchmark of the most recent efficient RbPbBr3-based photovoltaics. The highest power conversion efficiency (PCE) was 29.75% for the SnS2 ETL with Voc of 0.9789 V, Jsc of 34.57863 mA cm-2, and fill factor (FF) of 87.91%, while the PCEs of 21.15 and 24.57% were obtained for In2S3 and WS2 ETLs, respectively. The electron-hole generation, recombination rates, and quantum efficiency (QE) characteristics were also investigated in detail. Thus, the SnS2 ETL shows strong potential for use in RbPbBr3-based hybrid perovskite high-performance photovoltaic devices.

A novel investigation of pressure-induced semiconducting to metallic transition of lead free novel Ba3SbI3 perovskite with exceptional optoelectronic properties.

The structural, electronic, mechanical, and optical characteristics of barium-based halide perovskite Ba3SbI3 under the influence of pressures ranging from 0 to 10 GPa have been analyzed using first-principles calculations for the first time. The new perovskite Ba3SbI3 material was shown to be a direct band gap semiconductor at 0 GPa, but the band gap diminished when the applied pressure increased from 0 to 10 GPa. So the Ba3SbI3 material undergoes a transition from semiconductor to metallic due to high pressure at 10 GPa. The Ba3SbI3 material also exhibits an increase in optical absorption and conductivity with applied pressure due to the change in band gap, which is more suitable for solar absorbers, surgical instruments, and optoelectronic devices. The charge density maps confirm the presence of both ionic and covalent bonding characteristics. Exploration into the mechanical characteristics indicates that the Ba3SbI3 perovskite is mechanically stable. Additionally, the Ba3SbI3 compound becomes strongly anisotropic at high pressure. The insightful results of our simulations will all be helpful for the experimental structure of a new effective Ba3SbI3-based inorganic perovskite solar cell in the near future.

Achieving Well-Oriented FAPbI3 Perovskite Photovoltaics by Cyclohexane Modification.

It is essential and challenging to develop green and cost-effective solar cells to meet the energy demands. Solar cells with a perovskite light-harvesting layer are the most promising technology to propel the world toward next-generation solar energy. Formamidinium lead tri-iodide (FAPbI3)-based perovskite solar cells (F-PSCs), with their considerable performance, offer cost-effective solar cells. One of the major issues that the PSC community is now experiencing is the stability of α-FAPbI3 at relatively low temperatures. In this study, we fabricated FAPbI3-PSCs using cyclohexane (CHX) material via a two-step deposition method. For this purpose, CHX is added to the formamidinium iodide:methylammonium chloride (FAI:MACl) solution as an additive and used to form a better FAPbI3 layer by controlling the reaction between FAI and lead iodide (PbI2). The CHX additive induces the reaction of undercoordinated Pb2+ with FAI material and produces an α-FAPbI3 layer with low charge traps and large domains. In addition, the CHX-containing FAPbI3 layers show higher carrier lifetimes and facilitate carrier transfer in F-PSCs. The CHX-modified F-PSCs yield a high champion efficiency of 22.84% with improved ambient and thermal stability behavior. This breakthrough provides valuable findings regarding the formation of a desirable FAPbI3 layer for photovoltaic applications and holds promise for the industrialization of F-PSCs.

Opto-electronic and thermophysical characteristics of A2TlAgF6 (A = Rb, Cs) for green technology applications.

Lead-free double perovskites are unique materials for transport and optoelectronic applications that use clean resources to generate energy. Using first-principle computations, this study thoroughly investigates the structural, thermoelectric, and optical attributes of A2TlAgF6 (A = Rb, Cs). Tolerance factor and formation energy estimates are used to verify that these materials exist in the cubic phase. Elastic constants with high melting temperature values are ductile when evaluated for mechanical stability using the Born stability criterion. The optical absorption band is adjusted from 2 to 4 eV via band gaps of 1.88 and 1.99 eV, as indicated by band structures. Analysis of optical properties reveals perfect absorption in the visible spectrum, whole polarization, and low optical loss. Furthermore, thermoelectric properties are assessed at 300, 500, and 700 K in the range of -0.5 to 3 eV for chemical potential (µ). The materials exhibit significant improvements in the Figure of Merit scale due to their elevated electrical conductivity, Seebeck coefficient, and extremely low thermal conductivity values.

Errors in diabetic insulin therapy and the vitality of proper precautions in Bangladesh: Real-life insights from the developing world.

Background: Insulin therapy errors can have life-threatening consequences in patients with diabetes. Given the increasing prevalence of diabetes and insulin therapy in Bangladesh, it is crucial to identify and prevent these errors. This study uses case-based clinical experiences to thematically analyze insulin therapy errors and propose preventive measures. The study aims to provide valuable insights into the challenges faced in managing insulin therapy in a developing country setting and the importance of involving various stakeholders. Materials and Methods: This is a qualitative research that used a case study approach to identify and analyze errors in insulin therapy in diabetic patients who had experienced adverse clinical consequences. The cases were thematically analyzed to generate insights into current global health problems resulting from erroneous insulin therapy. Results: The two case studies highlight potential risks of errors in insulin therapy, including poor glycemic control, complications, and death. The analysis also highlights the importance of careful monitoring, checks, and communication among health-care providers, patients, and pharmacists to prevent such errors. In addition, it emphasizes the need for education and awareness among patients and health-care providers to ensure safe and effective insulin therapy. Conclusion: Accurate insulin therapy is crucial for diabetes management and preventing adverse outcomes. Identified themes emphasize improved communication, education, and monitoring to minimize therapy errors. Insights from this study can inform policies and practices for better patient outcomes. Further research can identify the root causes and develop interventions to prevent errors, leading to improved quality of life for diabetics.

Effect of Low to High Pressure on the Structural, Mechanical, Electrical, and Optical Properties of Inorganic Material Ca3AsBr3: An Ab Initio Investigation.

Inorganic metal halide solar cells made from perovskite stand out for having outstanding efficiency, cheap cost, and simple production processes and recently have generated attention as a potential rival in photovoltaic technology. Particularly, lead-free Ca3AsBr3 inorganic materials have a lot of potential in the renewable industry due to their excellent qualities, including thermal, electric, optoelectronic, and elastic features. In this work, we thoroughly analyzed the stress-driven structural, mechanical, electrical, and optical properties of Ca3AsBr3 utilizing first-principles theory. The unstressed planar Ca3AsBr3 compound's bandgap results in 1.63 eV, confirming a direct bandgap. The bandgap within this compound could have changed by applying hydrostatic stress; consequently, a semiconductor-to-metallic transition transpired at 50 GPa. Simulated X-ray diffraction further demonstrated that it maintained its initial cubic form, even after external disruption. Additionally, it has been shown that an increase in compressive stress causes a change of the absorption spectra and the dielectric function with a red shift of photon energy at the lower energy region. Because of the material's mechanical durability and increased degree of ductility, demonstrated by its stress-triggered mechanical characteristics, the Ca3AsBr3 material may be suitable for solar energy applications. The mechanical and optoelectronic properties of Ca3AsBr3, which are pressure sensitive, could potentially be advantageous for future applications in optical devices and photovoltaic cell architecture.

Impact of selenization with NaCl treatment on the physical properties and solar cell performance of crack-free Cu(In,Ga)Se2 microcrystal absorbers.

In this study, we developed an ink using hexanethiol and Cu(In,Ga)Se2 microcrystals (CIGSe MCs) to make thin films via doctor blade coating. Besides, crack-free thin films were obtained by optimizing CIGSe MC powder concentration and annealing temperature. Subsequently, single-step selenization was performed with and without sodium chloride (NaCl) surface treatment by carefully tuning the temperature. A crack-free surface with densely packed grains was obtained at 500 °C after NaCl treatment. Moreover, the structural parameters of the thin film (annealed at 350 °C) were significantly modified via selenization with NaCl at 500 °C. For instance, the FWHM of the prominent (112) plane reduced from 1.44° to 0.47°, the dislocation density minimized from 13.10 to 1.40 × 1015 lines per m2, and the microstrain decreased from 4.14 to 1.35 × 10-3. Remarkably, these thin films exhibited a high mobility of 26.7 cm2 V-1 s-1 and a low resistivity of 0.03 Ω cm. As a proof of concept, solar cells were engineered with a device structure of SLG/Mo/CIGSe/CdS/i-ZnO/Al-ZnO/Ag, wherein a power conversion efficiency (PCE) of 5.74% was achieved with exceptional reproducibility. Consequently, the outcomes of this investigation revealed the impact of selenization temperature and NaCl treatment on the physical properties and PCE of hexanethiol-based crack-free CIGSe MC ink-coated absorbers, providing new insights into the groundwork of cost-effective solar cells.

Improved eco-friendly CsSn0.5Ge0.5I3 perovskite photovoltaic efficiency beyond 20% with SMe-TATPyr hole-transporting layer.

Perovskites composed of inorganic cesium (Cs) halide provide a route to thermally resistant solar cells. Nevertheless, the use of hole-transporting layers (HTLs) with hydrophobic additives is constrained by moisture-induced phase deterioration. Due to significant electrical loss, dopant-free HTLs are unable to produce practical solar cells. In this article, we designed a two-dimensional 1,3,6,8-tetrakis[5-(N,N-di(p-(methylthio)phenyl)amino-p-phenyl)-thiophen-2-yl]pyrene (termed SMe-TATPyr) molecule as a new HTL to regulate electrical loss in lead-free perovskite solar cells (PSCs). We optimized the power conversion efficiency (PCE) of PSCs based on mixed tin (Sn)/germanium (Ge) halide perovskite (CsSn0.5Ge0.5I3) by exploring different factors, such as the deep and shallow levels of defects, density of states at the valence band (NV), thickness of the perovskite film, p-type doping concentration (NA) of HTL, the series and shunt resistances, and so on. We carried out comparative research by employing the 1D-SCAPS (a solar cell capacitance simulator) analysis tool. Through optimization of the PSC, we obtained the highest parameters in the simulated solar cell structure of fluorine tin oxide (FTO)/titanium dioxide (TiO2)/CsSn0.5Ge0.5I3/SMe-TATPyr/gold (Au), and the PCE reached up to 20% with a fill factor (FF) of 81.89%.

Improving the efficiency of a CIGS solar cell to above 31% with Sb2S3 as a new BSF: a numerical simulation approach by SCAPS-1D.

The remarkable performance of copper indium gallium selenide (CIGS)-based double heterojunction (DH) photovoltaic cells is presented in this work. To increase all photovoltaic performance parameters, in this investigation, a novel solar cell structure (FTO/SnS2/CIGS/Sb2S3/Ni) is explored by utilizing the SCAPS-1D simulation software. Thicknesses of the buffer, absorber and back surface field (BSF) layers, acceptor density, defect density, capacitance-voltage (C-V), interface defect density, rates of generation and recombination, operating temperature, current density, and quantum efficiency have been investigated for the proposed solar devices with and without BSF. The presence of the BSF layer significantly influences the device's performance parameters including short-circuit current (Jsc), open-circuit voltage (Voc), fill factor (FF), and power conversion efficiency (PCE). After optimization, the simulation results of a conventional CIGS cell (FTO/SnS2/CIGS/Ni) have shown a PCE of 22.14% with Voc of 0.91 V, Jsc of 28.21 mA cm-2, and FF of 86.31. Conversely, the PCE is improved to 31.15% with Voc of 1.08 V, Jsc of 33.75 mA cm-2, and FF of 88.50 by introducing the Sb2S3 BSF in the structure of FTO/SnS2/CIGS/Sb2S3/Ni. These findings of the proposed CIGS-based double heterojunction (DH) solar cells offer an innovative method for realization of high-efficiency solar cells that are more promising than the previously reported traditional designs.

Enhancement of efficiency in CsSnI3 based perovskite solar cell by numerical modeling of graphene oxide as HTL and ZnMgO as ETL.

Perovskite photovoltaics have an immense contribution toward the all-round development of the solar cell. Apart from the flexibility, stability, and high efficiency, more stress has been given to using lead-free as well as eco-friendly, inexpensive materials in the fabrication of PSC devices. The utilization of non-volatile material, such as cesium tin iodide (CsSnI3), can be proposed for designing the PSC device, which not only makes it eco-friendly but also offers better optoelectronic characteristics due to its smaller bandgap of 1.27 eV. The inclusion of Sn in the perovskite material also functions as an increment in the stability of the perovskite. In the present simulation, CsSnI3 is used as an active absorber layer while the ZnMgO is used as an ETL for a cost-effective nature. Similarly, graphene oxide (GO) is used as HTL for a superior collection of holes. The comprehensive numerical modeling of the ZnMgO can be utilized in solar cell designing with appropriate CsSnI3 thickness, working temperature, total defectivity, and resistance impact, respectively. The presently simulated device offers an excellent efficiency of 17.37 % with CsSnI3-based PSC. These results of the study also show an effective route to develop highly efficient lead-free PSC devices.

A qualitative Design and optimization of CIGS-based Solar Cells with Sn2S3 Back Surface Field: A plan for achieving 21.83 % efficiency.

Conventional Copper Indium Gallium Di Selenide (CIGS)-based solar cells are more efficient than second-generation technology based on hydrogenated amorphous silicon (a-Si: H) or cadmium telluride (CdTe). So, herein the photovoltaic (PV) performance of CIGS-based solar cells has been investigated numerically using SCAPS-1D solar simulator with different buffer layer and less expensive tin sulfide (Sn2S3) back-surface field (BSF). At first, three buffer layer such as cadmium sulfide (CdS), zinc selenide (ZnSe) and indium-doped zinc sulfide ZnS:In have been simulated with CIGS absorber without BSF due to optimized and non-toxic buffer. Then the optimized structure of Al/FTO/ZnS:In/CIGS/Ni is modified to become Al/FTO/ZnS:In/CIGS/Sn2S3/Ni by adding a Sn2S3 BSF to enhanced efficiency. The detailed analysis have been investigated is the influence of physical properties of each absorber and buffer on photovoltaic parameters including layer thickness, carrier doping concentration, bulk defect density, interface defect density. This study emphasizes investigating the reasons for the actual devices' poor performance and illustrates how each device's might vary open-circuit voltage (VOC), short-circuit current density (JSC), fill factor (FF), power conversion efficiency (PCE), and quantum efficiency (QE). The optimized structure offers outstanding power conversion efficiency (PCE) of 21.83 % with only 0.80 µm thick CIGS absorber. The proposed CIGS-based solar cell performs better than the previously reported conventional designs while also reducing CIGS thickness and cost.

Designing an efficient lead-free perovskite solar cell with green-synthesized CuCrO2 and CeO2 as carrier transport materials.

With increased efficiency, simplicity in manufacturing, adaptability, and flexibility, solar cells constructed from organic metal halide perovskite (PVK) have recently attained great eminence. Lead, a poisonous substance, present in a conventional PVK impacts the environment and prevents commercialization. To deal with this issue, a number of toxicity-free PVK-constructed solar cells have been suggested. Nevertheless, inherent losses mean the efficiency conversion accomplished from these devices is inadequate. Therefore, a thorough theoretical investigation is indispensable for comprehending the losses to improve efficiency. The findings of a unique modelling method for organic lead-free solar cells, namely methylammonium tin iodide (MASnI3), are investigated to reach the maximum practical efficiencies. The layer pertinent to MASnI3 was constructed as a sandwich between a bio-synthesized electron transport layer (ETL) of CeO2 and a hole transport layer (HTL) of CuCrO2 in the designed perovskite solar cells (PSCs). In this study, the use of algae-synthesized Au in the back contacts has been proposed. To obtain the maximum performance, the devices are further analyzed and optimized for active layer thickness, working temperature, total and interface defect density analysis, impedance analysis (Z'-Z), and capacitance-voltage (C-V), respectively. An optimal conversion efficiency of 26.60% has been attained for an MASnI3-constructed PSC. The study findings may open the door to a lead-free PSC through improved conversion efficiencies.

Lead-free novel perovskite Ba3AsI3: First-principles insights into its electrical, optical, and mechanical properties.

Lead-free halide perovskites are a crucial family of materials in the fabrication of solar cells. At present, Solar cells are facing several challenges such as mechanical and thermodynamic instability, toxicity, unsuitable optical parameters, bandgap, and absorption coefficient. Ba3AsI3 is a halide perovskite which has demonstrated good efficiency and tremendous promise for usage in solar cell applications, and it offers a possible solution to these issues. In this study, the properties of the Ba3AsI3 perovskite solar cell were investigated using first-principles density functional theory (FP-DFT) calculations with the CASTEP (Cambridge serial total energy package) formulation. Most of its physical qualities, including its elasticity, electrical composition, bonding, optoelectronic characteristics, and optical characteristics have not yet been explored. In this work, these unexplored properties have been thoroughly investigated using density functional theory-based computations. The Born-Huang criterion and phonon dispersion characteristics have revealed that the material is mechanically stable. The bonding nature has been investigated using the density of states curves, Mulliken population analysis, and electronic charge density. Additionally, different elastic parameters demonstrate that Ba3AsI3 has reasonably high machinability and is mechanically isotropic. ELATE's three-dimensional visualization and optical properties also show isotropic behavior in all directions. The band structure shows that the bandgap is direct. Based on its direct bandgap, stability, large range of absorption coefficient, and suitable optical parameters, Ba3AsI3 is recommended as an absorber layer for solar cell fabrication in a near future.

Boosting efficiency above 28% using effective charge transport layer with Sr3SbI3 based novel inorganic perovskite.

Strontium antimony iodide (Sr3SbI3) is one of the emerging absorbers materials owing to its intriguing structural, electronic, and optical properties for efficient and cost-effective solar cell applications. A comprehensive investigation on the structural, optical, and electronic characterization of Sr3SbI3 and its subsequent applications in heterostructure solar cells have been studied theoretically. Initially, the optoelectronic parameters of the novel Sr3SbI3 absorber, and the possible electron transport layer (ETL) of tin sulfide (SnS2), zinc sulfide (ZnS), and indium sulfide (In2S3) including various interface layers were obtained by DFT study. Afterward, the photovoltaic (PV) performance of Sr3SbI3 absorber-based cell structures with SnS2, ZnS, and In2S3 as ETLs were systematically investigated at varying layer thickness, defect density bulk, doping density, interface density of active materials including working temperature, and thereby, optimized PV parameters were achieved using SCAPS-1D simulator. Additionally, the quantum efficiency (QE), current density-voltage (J-V), and generation and recombination rates of photocarriers were determined. The maximum power conversion efficiency (PCE) of 28.05% with JSC of 34.67 mA cm-2, FF of 87.31%, VOC of 0.93 V for SnS2 ETL was obtained with Al/FTO/SnS2/Sr3SbI3/Ni structure, while the PCE of 24.33%, and 18.40% in ZnS and In2S3 ETLs heterostructures, respectively. The findings of this study contribute to in-depth understanding of the physical, electronic, and optical properties of Sr3SbI3 absorber perovskite and SnS2, ZnS, and In2S3 ETLs. Additionally, it provides valuable insights into the potential of Sr3SbI3 in heterostructure perovskite solar cells (PSCs), paving the pathway for further experimental design of an efficient and stable PSC devices.

Inorganic novel cubic halide perovskite Sr3AsI3: Strain-activated electronic and optical properties.

In recent years, inorganic perovskite materials have attracted a lot of attention in the field of solar technology due to their exceptional structural, optical, and electronic properties. This study thoroughly investigated, using first-principles density-functional theory (FP-DFT), the impact of compressive and tensile strain on the structural, optical, and electrical properties of the inorganic cubic perovskite Sr3AsI3. The unstrained planar Sr3AsI3 molecule exhibits a direct bandgap of 1.265 eV value at Γ point. The bandgap of the Sr3AsI3 perovskite is lowered to 1.212 eV when the relativistic spin-orbital coupling (SOC) effect is subjected in the observations. In addition, the structure's bandgap exhibits a falling prevalence due to compressive strain and a slight rise due to tensile strain. The optical indicators such as dielectric functions, absorption coefficient, reflectivity, and electron loss function show that this component has a great ability to absorb in the visible range in accordance with band characteristics. When compressive strain is raised, it is discovered that the spikes of the dielectric constant of Sr3AsI3 move to lower photon energy (redshift), and conversely, while growing tensile strain, it exhibits increased photon energy changing behavior (blueshift). As a result, the Sr3AsI3 perovskite is regarded as being ideal for use in solar cells for the production of electricity and light management.

Achieving above 24% efficiency with non-toxic CsSnI3 perovskite solar cells by harnessing the potential of the absorber and charge transport layers.

Lead toxicity is a barrier to the widespread commercial manufacture of lead halide perovskites and their use in solar photovoltaic (PV) devices. Eco-friendly lead-free perovskite solar cells (PSCs) have been developed using certain unique non- or low-toxic perovskite materials. In this context, Sn-based perovskites have been identified as promising substitutes for Pb-based perovskites due to their similar characteristics. However, Sn-based perovskites suffer from chemical instability, which affects their performance in PSCs. This study employs theoretical simulations to identify ways to improve the efficiency of Sn-based PSCs. The simulations were conducted using the SCAPS-1D software, and a lead-free, non-toxic, and inorganic perovskite absorber layer (PAL), i.e. CsSnI3 was used in the PSC design. The properties of the hole transport layer (HTL) and electron transport layer (ETL) were tuned to optimize the performance of the device. Apart from this, seven different combinations of HTLs were studied, and the best-performing combination was found to be ITO/PCBM/CsSnI3/CFTS/Se, which achieved a power conversion efficiency (PCE) of 24.73%, an open-circuit voltage (VOC) of 0.872 V, a short-circuit current density (JSC) of 33.99 mA cm-2 and a fill factor (FF) of 83.46%. The second highest PCE of 18.41% was achieved by the ITO/PCBM/CsSnI3/CuSCN/Se structure. In addition to optimizing the structure of the PSC, this study also analyzes the current density-voltage (J-V) along with quantum efficiency (QE), as well as the impact of series resistance, shunt resistance, and working temperature, on PV performance. The results demonstrate the potential of the optimized structure identified in this study to enhance the standard PCE of PSCs. Overall, this study provides important insights into the development of lead-free absorber materials and highlights the potential of using CsSnI3 as the PAL in PSCs. The optimized structure identified in this study can be used as a base for further research to improve the efficiency of Sn-based PSCs.

Deep Insights into the Coupled Optoelectronic and Photovoltaic Analysis of Lead-Free CsSnI3 Perovskite-Based Solar Cell Using DFT Calculations and SCAPS-1D Simulations.

CsSnI3 is considered to be a viable alternative to lead (Pb)-based perovskite solar cells (PSCs) due to its suitable optoelectronic properties. The photovoltaic (PV) potential of CsSnI3 has not yet been fully explored due to its inherent difficulties in realizing defect-free device construction owing to the nonoptimized alignment of the electron transport layer (ETL), hole transport layer (HTL), efficient device architecture, and stability issues. In this work, initially, the structural, optical, and electronic properties of the CsSnI3 perovskite absorber layer were evaluated using the CASTEP program within the framework of the density functional theory (DFT) approach. The band structure analysis revealed that CsSnI3 is a direct band gap semiconductor with a band gap of 0.95 eV, whose band edges are dominated by Sn 5s/5p electrons After performing the DFT analysis, we investigated the PV performance of a variety of CsSnI3-based solar cell configurations utilizing a one-dimensional solar cell capacitance simulator (SCAPS-1D) with different competent ETLs such as IGZO, WS2, CeO2, TiO2, ZnO, PCBM, and C60. Simulation results revealed that the device architecture comprising ITO/ETL/CsSnI3/CuI/Au exhibited better photoconversion efficiency among more than 70 different configurations. The effect of the variation in the absorber, ETL, and HTL thickness on PV performance was analyzed for the above-mentioned configuration thoroughly. Additionally, the impact of series and shunt resistance, operating temperature, capacitance, Mott-Schottky, generation, and recombination rate on the six superior configurations were evaluated. The J-V characteristics and the quantum efficiency plots for these devices are systematically investigated for in-depth analysis. Consequently, this extensive simulation with validation results established the true potential of CsSnI3 absorber with suitable ETLs including ZnO, IGZO, WS2, PCBM, CeO2, and C60 ETLs and CuI as HTL, paving a constructive research path for the photovoltaic industry to fabricate cost-effective, high-efficiency, and nontoxic CsSnI3 PSCs.

Harnessing the potential of CsPbBr3-based perovskite solar cells using efficient charge transport materials and global optimization.

Perovskite solar cells (PSCs) have become a possible alternative to traditional photovoltaic devices for their high performance, low cost, and ease of fabrication. Here in this study, the SCAPS-1D simulator numerically simulates and optimizes CsPbBr3-based PSCs under the optimum illumination situation. We explore the impact of different back metal contacts (BMCs), including Cu, Ag, Fe, C, Au, W, Pt, Se, Ni, and Pd combined with the TiO2 electron transport layer (ETL) and CFTS hole transport layer (HTL), on the performance of the devices. After optimization, the ITO/TiO2/CsPbBr3/CFTS/Ni structure showed a maximum power conversion efficiency (PCE or η) of 13.86%, with Ni as a more cost-effective alternative to Au. After the optimization of the BMC the rest of the investigation is conducted both with and without HTL mode. We investigate the impact of changing the thickness and the comparison with acceptor and defect densities (with and without HTL) of the CsPbBr3 perovskite absorber layer on the PSC performance. Finally, we optimized the thickness, charge carrier densities, and defect densities of the absorber, ETL, and HTL, along with the interfacial defect densities at HTL/absorber and absorber/ETL interfaces to improve the PCE of the device; and the effect of variation of these parameters is also investigated both with and without HTL connected. The final optimized configuration achieved a VOC of 0.87 V, JSC of 27.57 mA cm-2, FF of 85.93%, and PCE of 20.73%. To further investigate the performance of the optimized device, we explore the impact of the temperature, shunt resistance, series resistance, capacitance, generation rate, recombination rate, Mott-Schottky, JV, and QE features of both with and without HTL connected. The optimized device offers the best thermal stability at a temperature of 300 K. Our study highlights the potential of CsPbBr3-based PSCs and provides valuable insights for their optimization and future development.

High efficiency Cu2MnSnS4 thin film solar cells with SnS BSF and CdS ETL layers: A numerical simulation.

The quaternary compound copper manganese tin sulfide Cu2MnSnS4 is a potential absorber semiconductor material for fabricating thin film solar cells (TFSC) thanks to their promising optoelectronic parameters. This article numerically investigated the performance of Cu2MnSnS4 (CMTS)-based TFSC without and with tin sulphide (SnS) back surface field (BSF) thin-film layer. First, the impact of several major influential parameters such as the active material's thickness, doping concentration of photoactive materials, density of bulk and interface defect, working temperature, and metal contact, were studied systematically without a BSF layer. Thereafter, the photovoltaic performance of the optimized pristine cell was further investigated with an SnS as BSF inserted between the absorber (CMTS) with a Platinum back metal of an optimized heterostructure of Cu/ZnO:Al/i-ZnO/n-CdS/p-Cu2MnSnS4/Pt. Thus, the photoconversion efficiency (PCE) of 25.43% with a J SC of 34.41nullmA/cm2 and V OC of 0.883 V was achieved under AM1.5G solar spectrum without SnS BSF layer. Furthermore, an improved PCE of 31.4% with a J SC of 36.21nullmA/cm2 and V OC of 1.07 V was achieved with a quantum efficiency of over 85% in the wavelengths of 450-1000 nm by the addition of SnS BSF layer. Thus, this obtained systematic and consistent outcomes reveal immense potential of CMTS with SnS as absorber and BSF, respectively and provide imperious guidance for fabricating highly a massive potential efficient solar cell.

An extensive study on multiple ETL and HTL layers to design and simulation of high-performance lead-free CsSnCl3-based perovskite solar cells.

Cesium tin chloride (CsSnCl3) is a potential and competitive absorber material for lead-free perovskite solar cells (PSCs). The full potential of CsSnCl3 not yet been realized owing to the possible challenges of defect-free device fabrication, non-optimized alignment of the electron transport layer (ETL), hole transport layer (HTL), and the favorable device configuration. In this work, we proposed several CsSnCl3-based solar cell (SC) configurations using one dimensional solar cell capacitance simulator (SCAPS-1D) with different competent ETLs like indium-gallium-zinc-oxide (IGZO), tin-dioxide (SnO2), tungsten disulfide (WS2), ceric dioxide (CeO2), titanium dioxide (TiO2), zinc oxide (ZnO), C60, PCBM, and HTLs of cuprous oxide (Cu2O), cupric oxide (CuO), nickel oxide (NiO), vanadium oxide (V2O5), copper iodide (CuI), CuSCN, CuSbS2, Spiro MeOTAD, CBTS, CFTS, P3HT, PEDOT:PSS. Simulation results revealed that ZnO, TiO2, IGZO, WS2, PCBM, and C60 ETLs-based halide perovskites with ITO/ETLs/CsSnCl3/CBTS/Au heterostructure exhibited outstanding photoconversion efficiency retaining nearest photovoltaic parameters values among 96 different configurations. Further, for the six best-performing configurations, the effect of the CsSnCl3 absorber and ETL thickness, series and shunt resistance, working temperature, impact of capacitance, Mott-Schottky, generation and recombination rate, current-voltage properties, and quantum efficiency on performance were assessed. We found that ETLs like TiO2, ZnO, and IGZO, with CBTS HTL can act as outstanding materials for the fabrication of CsSnCl3-based high efficiency (η ≥ 22%) heterojunction SCs with ITO/ETL/CsSnCl3/CBTS/Au structure. The simulation results obtained by the SCAPS-1D for the best six CsSnCl3-perovskites SC configurations were compared by the wxAMPS (widget provided analysis of microelectronic and photonic structures) tool for further validation. Furthermore, the structural, optical and electronic properties along with electron charge density, and Fermi surface of the CsSnCl3 perovskite absorber layer were computed and analyzed using first-principle calculations based on density functional theory. Thus, this in-depth simulation paves a constructive research avenue to fabricate cost-effective, high-efficiency, and lead-free CsSnCl3 perovskite-based high-performance SCs for a lead-free green and pollution-free environment.