Perovskite Layer Thickness Research Articles

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.

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.

Vacuum-Deposited Bifacial Perovskite Solar Cells.

Bifacial perovskite solar cells (Bi-PSCs) require thick perovskite layers to sufficiently absorb higher wavelength light. Also, it is critical to know which electrode (top or bottom) can more efficiently harvest the direct incident solar irradiance. Here, fully vacuum-deposited Bi-PSCs are reported with perovskite layer thicknesses ranging from ∼720 nm to 1.3 μm. With an optimized ITO top-electrode, the Bi-PSCs generated higher current density under top-illumination by >1 mA/cm2, attaining the highest value of 24.98 mA/cm2. The best Bi-PSC exhibited an efficiency of 19.6% under top-illumination and 18.71% under bottom-illumination, resulting in a high bifaciality factor of ∼0.95. Furthermore, even after employing cover glass encapsulation on the top-electrode, the Bi-PSCs still produced higher current density from top-illumination. Upon bifacial illumination using simulated 1-Sun light as the main illumination and a white LED light albedo of ∼0.21, the champion Bi-PSC demonstrated a current density value of ∼30.00 mA/cm2.

Vapor Growth of All-Inorganic 2D Ruddlesden-Popper Lead- and Tin-Based Perovskites.

The 2D Ruddlesden-Popper (RP) perovskites Cs2PbI2Cl2 (Pb-based, n = 1) and Cs2SnI2Cl2 (Sn-based, n = 1) stand out as unique and rare instances of entirely inorganic constituents within the more expansive category of organic/inorganic 2D perovskites. These materials have recently garnered significant attention for their strong UV-light responsiveness, exceptional thermal stability, and theoretically predicted ultrahigh carrier mobility. In this study, we synthesized Pb and Sn-based n = 1 2D RP perovskite films covering millimeter-scale areas for the first time, utilizing a one-step chemical vapor deposition (CVD) method under atmospheric conditions. These films feature perovskite layers oriented horizontally relative to the substrate. Multilayered Cs3Pb2I3Cl4 (Pb-based, n = 2) and Cs3Sn2I3Cl4 (Sn-based, n = 2) films were also obtained for the first time, and their crystallographic structures were refined by combining X-ray diffraction (XRD) and density functional theory (DFT) calculations. DFT calculations and experimental optical spectroscopy support band-gap energy shifts related to the perovskite layer thickness. We demonstrate bias-free photodetectors using the Sn-based, n = 1 perovskite with reproducible photocurrent and a fast 84 ms response time. The present work not only demonstrates the growth of high-quality all-inorganic multilayered 2D perovskites via the CVD method but also suggests their potential as promising candidates for future optoelectronic applications.

Chiral Perovskite Heterostructure Films of CsPbBr3 Quantum Dots and 2D Chiral Perovskite with Circularly Polarized Luminescence Performance and Energy Transfer.

This work reports the synthesis of chiral perovskite heterostructure films by combining a two-dimensional (2D) chiral (R-/S-MBA)2PbI4 perovskite with CsPbBr3 quantum dots (QDs). The as-synthesized chiral heterostructure films exhibit obvious circularly polarized luminescence (CPL) properties, even though pure 2D chiral perovskite cannot present photoluminescence. It indicates that the chirality of the excited state of the QDs originates from the 2D chiral perovskite. The circular polarization-resolved transient absorption (TA) spectra further demonstrate that the CPL response of heterostructure films originates from the energy transfer between the chiral perovskite layer and QDs layer and the suppression of spin relaxation, which induces the imbalance of the spin population of excited states in QDs layer. In addition, the photoluminescence (PL), circular dichroism (CD), and CPL spectra of these heterostructure films can be controlled by varying the thickness and component of the chiral perovskite layer, which demonstrates that the anion exchange between chiral perovskite and CsPbBr3 QDs can tune the chemical composition and optoelectronic properties due to the low bonding energy difference between them and decrease the strain within the QDs layer to reduce the radiative recombination lifetime. This work provides guidance for the synthesis of chiral perovskites with a strong CPL response and further provides insight into the origination of CPL.

Components and defect density optimization of FAxMA1-xPbI3 based on simulation for high performance perovskite solar cells

Choosing FA+/MA+ mixed-ion perovskite material as the active layer of the perovskite solar cells hold out the prospect of high efficiency and high stability. In this paper, the FA+/MA + ratio is modified to optimize the performance of FAxMA1-xPbI3-based perovskite solar cells utilizing SCAPS-1D. The results indicate that the PCE of the devices reached a minimum of 21 % when x is greater than or equal to 0.6 in FAxMA1-xPbI3(FTO/NiOx/FAxMA1-xPbI3/C60/BCP/Al). When x = 0.6, the impact of the bottom interface defects on the solar cell performance is dominant and the thickness of the active layer should be controlled within a range of 0.4 μm–0.8 μm, while the defect density of the layer is expected to be between 1013 1/cm3 and 1014 1/cm3. By optimizing the perovskite layer thickness, defect density and changing the type of back electrode material, the efficiency is reaching 25.74 % based on the device(FTO/NiOx/FA6MA4PbI3/C60/BCP/Au). This study provides theoretical guidance for experimental research on interface modification, defect passivation and manufacturing of high-efficiency FAxMA1-xPbI3-based perovskite solar cells.

Design and optimization of all-inorganic lead-free perovskite solar cells with RbGeI3/KSnI3 heterojunction structure

Currently, the performance of inorganic and non-toxic perovskite solar cells (PSCs) lags far behind that of organic and Pb-containing PSCs. To enhance the photovoltaic capabilities of inorganic and non-toxic perovskites, a fully inorganic RbGeI3/KSnI3 heterojunction without hole transport layer is proposed, and simulation and optimization are performed using SCAPS-1D software. Research findings indicate that the RbGeI3/KSnI3 perovskite heterojunction significantly improves the quantum efficiency compared to single-layer perovskite, and due to the more matched energy levels, it improves the electric field of the cell and is more conducive to the migration of photogenerated carriers, resulting in excellent device performance. Moreover, PSCs undergo optimization across multiple parameters, including materials for the charge transport layer, perovskite layer thickness, defect density, bandgap, operating temperature, and so on. This comprehensive approach involves analyzing changes in electric field, band structure, and recombination rate. Finally, the power conversion efficiency of the optimized device achieves 40.44 %, marking a significant 440 % increase compared to the 7.49 % efficiency of single-layer PSCs. This work proposes a heterojunction structure to create efficient inorganic and non-toxic perovskite solar cells, providing a novel strategy for further development in this field.

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.

Light management in hole transport layer-free perovskite solar cell by SPP and LSPR

In recent years, light management based on localized surface plasmon resonance (LSPR) effects in perovskite solar cells (PSCs) has received significant attention. However, the use of surface plasmon polariton (SPP) excitations in PSCs has been less studied. Meanwhile, hole transport layer-free perovskite solar cells (HTL-free PSCs) have garnered interest due to their lower cost. In this study, we improve light absorption in HTL-free PSCs by simultaneously utilizing LSPR and SPP effects. Au nanotriangles are employed on the surface of the back electrode to excite SPPs. The thickness of the perovskite layer is varied from 100 nm to 400 nm. The optimal periodicity and dimensions of the triangular nanoparticles are determined for each perovskite layer thickness. In the optimal structures with perovskite layer thicknesses of 100 nm, 200 nm, 300 nm, and 400 nm, absorption enhancements of 25%, 12.4%, 13%, and 4.3% are achieved, respectively. The interaction of light with SPP and LSP modes leads to improved solar cell performance. Furthermore, the short circuit current density (JSC) in structures with layer thicknesses of 100 nm and 200 nm increased from 16.7 mA cm−2 to 20.71 mA cm−2 and from 19.8 mA cm−2 to 21.86 mA cm−2, respectively. Other photovoltaic characteristics of the solar cell were obtained through optical-electrical numerical analysis. For the improved solar cell with a perovskite thickness of 100 nm, the values of open circuit voltage, efficiency, and fill factor were 0.847 V, 0.81, and 14.24%, respectively, representing increases of 1.1%, 2.4%, and 28.7% compared to the bare device. Additionally, in the solar cell with a thickness of 200 nm, an efficiency of 17.03% was achieved, showing a 12.5% improvement compared to the bare structure. Our research results facilitate the design of high-performance, ultra-thin, semi-transparent solar cells.

Enhancement of Quantum Efficiency in Perovskite Solar Cells Through Whispering Gallery Modes from Titanium Oxide Micro‐Resonators

With the aid of 3D full‐field finite difference time–domain simulations, model configurations for thin‐film solar cell devices that include periodically arranged microspheres, exhibiting resonating whispering gallery modes (WGMs), are proposed. The microspheres present, either immersed in perovskite or coated with perovskite layer, between the electron‐ and hole‐transport layers show enhanced current‐conversion efficiency. The presence of WGMs lead to enhancement in the absorption of layer. The incoming electromagnetic wave couples with microsphere and forms confined resonating modes. Different designs are examined for deciding the appropriate position of WGM exhibiting spheres with respect to thin‐film perovskite solar cell (PSC) featuring back reflector and optimized antireflectance coating. Since the incoupling element is lossless, energy stored in microspheres is absorbed efficiently by the underlying active material. This directly contributes to the increment in the current density of the solar cell. Thus, the devices show a higher current density of 23.62 mA cm−1, while that in planar solar cell device shows current density of 13.68 mA cm−1, for the same thickness of perovskite layer. This leads to more than 70% enhancement in the short‐circuit current density than the conventional PSCs device of similar size.

Measurement of information content of Perovskite solar cell’s synthesis descriptors related to performance parameters

AbstractPerovskite solar cells (PSC) are formed by different layers composed of thin films of various materials, in which the properties of every thin layer affect the performance of the cell. The identification of those most relevant properties (or descriptors) has a significant impact on the optimization and cost reduction of the Perovskite solar cell. This relevance is typically evaluated by adjusting a model using subsets of features, but in the present work, we propose to use the mutual information measure to quantify the statistical association between input descriptors and Perovskite solar cell performance parameters (Voc, Jsc, FF, PCE). As a result, it is found that ion X is the factor that most impacts the performance of the solar cell. On the other hand, variables such as band gap, Perovskite layer thickness, and A and B ions are also important. In this work, we identify some of the most important factors affecting Perovskite solar cells’ performance, and it could help to improve the efficiency of Perovskite solar cells. In addition, this proposed method could also be applied to other types of functional coatings, thin films, and surfaces.

Exploring the optimal design space of transparent perovskite solar cells for four-terminal tandem applications through Pareto front optimization

Machine learning algorithms can enhance the design and experimental processing of solar cells, resulting in increased conversion efficiency. In this study, we introduce a novel machine learning-based methodology for optimizing the Pareto front of four-terminal (4T) perovskite-copper indium selenide (CIS) tandem solar cells (TSCs). By training a neural network using the Bayesian regularization-backpropagation algorithm via Hammersley sampling, we achieve high prediction accuracy when testing with unseen data through random sampling. This surrogate model not only reduces computational costs but also potentially enhances device performance, increasing from 29.4% to 30.4% while simultaneously reducing material costs for fabrication by 50%. Comparing experimentally fabricated cells with the predicted optimal cells, the latter show a thinner front contact electrode, charge-carrier transport layer, and back contact electrode. Highly efficient perovskite cells identified from the Pareto front have a perovskite layer thickness ranging from 420 to 580 nm. Further analysis reveals the front contact electrode needs to be thin, while the back contact electrode can have a thickness ranging from 100 to 145 nm and still achieve high efficiency. The charge-carrier transport layers play a crucial role in minimizing interface recombination and ensuring unidirectional current flow. The optimal design space suggests thinner electron and hole transport layer thicknesses of 7 nm, down from 23 to 10 nm, respectively. It indicates a balanced charge-carrier extraction is crucial for an optimized perovskite cell. Overall, the presented methodology and optimized design parameters have the potential to enhance the performance of 4T perovskite/CIS TSC while reducing material fabrication costs.

Modeling and performance investigation of novel inorganic Cs4CuSb2Cl12 nanocrystal perovskite solar cell using SCAPS-1D

For the next generation of photovoltaic devices, perovskite solar cells (PSCs) appear as a good choice because they are simple and convert energy to electricity very efficiently. Recent years have seen a great deal of interest in organic-inorganic lead halide perovskites due to their exceptional optoelectronic properties. Nonetheless, additional commercialization of the Pb element is still restricted by its inevitable toxicity. To address the instability and toxicity of the lead hybrid perovskite, it is imperative to produce entirely inorganic lead-free perovskite nanocrystals. Cs4CuSb2Cl12 offers promising qualities and strong stability against light, heat, and humidity to overcome these drawbacks. It possesses an efficient photo-generated carrier and good carrier mobility. In this study, a lead-free perovskite solar cell with the novel configuration of FTO/WS2/Cs4CuSb2Cl12/CuSbS2/Ni has been optimized using SCAPS-1D simulation software and investigates the potential of Cs4CuSb2Cl12 nanocrystal solar cell. The impact of different characteristics of charge transport materials on Cs4CuSb2Cl12 nanocrystal solar cells has been reported. Additionally, the study computationally optimizes the thickness of perovskite layer, doping concentration, defect density, and other input parameters to propose an effective PSC with power conversion efficiency of 23.10 %, Voc of 1.1675V, and FF of 83.33 %.

Mixed cations tin-germanium perovskite: A promising approach for enhanced solar cell applications

Significant progress has been made over the years to improve the stability and efficiency of rapidly evolving tin-based perovskite solar cells (PSCs). One powerful approach to enhance the performance of these PSCs is through compositional engineering techniques, specifically by incorporating a mixed cation system at the A-site and B-site structure of the tin perovskite. These approaches will pave the way for unlocking the full potential of tin-based PSCs. Therefore, in this study, a theoretical investigation of mixed A-cations (FA, MA, EA, Cs) with a tin-germanium-based PSC was presented. The crystal structure distortion and optoelectronic properties were estimated. SCAPS 1-D simulations were employed to predict the photovoltaic performance of the optimized tin-germanium material using different electron transport layers (ETLs), hole transport layers (HTLs), active layer thicknesses, and cell temperatures. Our findings reveal that EA0.5Cs0.5Sn0.5Ge0.5I3 has a nearly cubic structure (t = 0.99) and a theoretical bandgap within the maximum Shockley-Queisser limit (1.34 eV). The overall cell performance is also improved by optimizing the perovskite layer thickness to 1200 nm, and it exhibits remarkable stability as the temperature increases. The short-circuit current density (Jsc) remains consistent around 33.7 mA/cm2, and the open-circuit voltage (Voc) is well-maintained above 1 V by utilizing FTO as the conductive layer, ZnO as the ETL, Cu2O as the HTL, and Au as the metal back contact. This configuration also achieves a high fill factor ranging from 87 % to 88 %, with the highest power conversion efficiency (PCE) of 31.49 % at 293 K. This research contributes to the advancement of tin-germanium perovskite materials for a wide range of optoelectronic applications.

Comprehensive performance analysis of perovskite solar cells based on different crystalline structures of MAPbI3

Perovskite solar cells (PSCs) have shown high optical absorption and consequently provide high conversion efficiency with stable performance. In our work, CH3NH3PbI3 (MAPbI3) as an absorber layer is analyzed for different crystalline structures. Cubic, tetragonal, and orthorhombic phases of perovskite material are investigated to check the impact of the crystalline structure on the solar cell performance. Both density of states and band structure are studied using Quantum-ESPRESSO package depending on density functional theory. Then, all relevant parameters were employed in SCAPS software and comprehensive study was done for examining the effect of the crystalline structure of perovskite layer on the solar cell performance. In-depth, analyses were conducted to evaluate key parameters, including open circuit voltage (Voc), short circuit current (Isc), fill factor (FF), and power conversion efficiency (PCE) considering the variations of perovskite layer thickness and bulk defect densities. The obtained results indicate that cells with cubic MAPbI3, which shows a notably higher bandgap of 1.7 eV and an enhanced optical absorption coefficient, especially in the higher wavelength range (around 105 cm−1), show better performance for almost all three scenarios. Cubic MAPbI3 cells achieve relatively higher peak efficiency of 26% when the absorber layer thickness is almost 900 nm. The investigation into absorber bulk defect densities reveals the critical role of defect levels in PSC performance. Adjusting defect levels from 1014 cm−3 to 1018 cm−3 results in deteriorating trends in Voc, Jsc, FF, and PCE. Jsc remains stable until a defect level of 1017 cm−3, highlighting a threshold where defects begin to impact charge carrier generation and separation. Doping effect has been studied, PCE remains stable until a critical doping level of 1016 cm−3 after which it drops significantly which indicates that doping is cautioned against due to its adverse effects on material and carrier transport. This finding holds significant promise for experimental solar cell fabrication, as it suggests that cubic MAPbI3’s superior bandgap and enhanced optical absorption could lead to more efficient and robust photovoltaic devices in real-world applications.

Bright Excitonic Fine Structure in Metal-Halide Perovskites: From Two-Dimensional to Bulk.

The optical response of two-dimensional (2D) perovskites, often referred to as natural quantum wells, is primarily governed by excitons, whose properties can be readily tuned by adjusting the perovskite layer thickness. We have investigated the exciton fine structure splitting in the archetypal 2D perovskite (PEA)2(MA)n-1PbnI3n+1 with varying numbers of inorganic octahedral layers n = 1, 2, 3, and 4. We demonstrate that the in-plane excitonic states exhibit splitting and orthogonally oriented dipoles for all confinement regimes. The evolution of the exciton states in an external magnetic field provides further insights into the g-factors and diamagnetic coefficients. With increasing n, we observe a gradual evolution of the excitonic parameters characteristic of a 2D to three-dimensional transition. Our results provide valuable information concerning the evolution of the optoelectronic properties of 2D perovskites with the changing confinement strength.

Simulation study of Perovskite/Si Monolithic Multijunction Solar Cell

The utilization of perovskite and crystalline-silicon (c-Si) light absorbers in multijunction solar cells presents an exciting opportunity to surpass the efficiency limit of the industry's leading single-junction c-Si solar cells. In this work, we used the Solar Cell Capacitance Simulator (SCAPS-1D) to simulate a monolithic tandem junction solar cell. The solar cell consists of two types of materials: low bandgap and high bandgap. These are layers of perovskites and Si, divided by a window layer of zinc oxide (ZnO), a buffer layer of cadmium sulfide (CdS), a recombination layer of Spiro-MeOTAD/silicon, and a heavily doped back surface field layer formed from n++Si to prevent recombination at the back surface. The impact of di fferent series and shunt resistances, as well as perovskite layer thickness and bandgap, on solar cells' photovoltaic performance has been investigated.

Towards high-performance photodiodes based on p-Si/perovskite heterojunction

Photodiodes based on Si/perovskite heterojunction have been intensively studied due to their broad spectral photodetection. However, device optimization of the perovskite layer thickness and the top electrode is rarely tackled. In this work, we first investigated the effect of perovskite thickness on the performance of photodiodes with the structure of “Si/perovskite/Ag (comb-shaped)”. The photodiode with 170 nm perovskite layer shows the highest responsivity (R) for lights with wavelengths between 532 nm and 650 nm, while the photodiodes with 539 nm perovskite layer has the highest R in the 808–850 nm range. The specific detectivity (D*) exhibits maximal values for all wavelengths at perovskite layer thickness of 170 nm. Furthermore, by introducing copper phthalocyanine (CuPc) as the buffer layer, we successfully utilized Al as the top electrode in photodiodes based on Si/perovskite heterojunction with improved device performance. The CuPc-thickness dependent performance was investigated, and an optimal thickness of ∼ 10 nm was determined, achieving a high photo responsivity of 1.77 A/W and D* of 6.8 × 1011 Jones, which are around 3 and 7 times higher than those of the Ag-based device, respectively.

Optimal design of Cs<sub>2</sub>AgBi<sub>0.75</sub>Sb<sub>0.25</sub>Br<sub>6</sub> perovskite solar cells

Double perovskite solar cells have attracted much attention due to their low cost, high performance, environmental friendliness, and strong stability. In this study, the effect of thickness of perovskite layer, band offset, metal electrode work function, the thickness and doping concentration of the transport layer on the efficiency of Cs<sub>2</sub>AgBi<sub>0.75</sub>Sb<sub>0.25</sub>Br<sub>6</sub> solar cells are analyzed by using Silvaco TCAD to improve device performance. This preliminary study of device based on Spiro-OMeTAD as hole transport layer (HTL) and ZnO as electron transport layer (ETL) shows that the photovoltaic conversion efficiency (PCE) is 12.66%. The results show that the efficiency gradually saturates when the thickness of the perovskite layer is greater than 500 nm. The optimal conduction band offset (CBO) ranges from 0 eV to +0.5 eV and the optimal valence band offset (VBO) from –0.1 eV to +0.2 eV. After changing the device's ETL into ZnOS and HTLs into MoO<sub>3</sub>, Cu<sub>2</sub>O and CuSCN, respectively, and optimizing their thickness values and doping concentrations, the final theoretical photovoltaic conversion efficiency of the double perovskite solar cell with an HTL of Cu<sub>2</sub>O can reach 22.85%, which is increased by 25.6% compared with the currently reported theoretical efficiency value. Moreover, the optimal efficiency is achieved when the metal electrode work function is less than –4.9 eV. This work will help find suitable materials for the transport layer and provide guidance for developing the high-performance and lead-free perovskite solar cells.

Optimal design of Cs<sub>2</sub>AgBi<sub>0.75</sub>Sb<sub>0.25</sub>Br<sub>6</sub> perovskite solar cells

Double perovskite solar cells have attracted much attention due to their low cost, high performance, environmental friendliness, and strong stability. In this study, the effect of thickness of perovskite layer, band offset, metal electrode work function, the thickness and doping concentration of the transport layer on the efficiency of Cs<sub>2</sub>AgBi<sub>0.75</sub>Sb<sub>0.25</sub>Br<sub>6</sub> solar cells are analyzed by using Silvaco TCAD to improve device performance. This preliminary study of device based on Spiro-OMeTAD as hole transport layer (HTL) and ZnO as electron transport layer (ETL) shows that the photovoltaic conversion efficiency (PCE) is 12.66%. The results show that the efficiency gradually saturates when the thickness of the perovskite layer is greater than 500 nm. The optimal conduction band offset (CBO) ranges from 0 eV to +0.5 eV and the optimal valence band offset (VBO) from –0.1 eV to +0.2 eV. After changing the device's ETL into ZnOS and HTLs into MoO<sub>3</sub>, Cu<sub>2</sub>O and CuSCN, respectively, and optimizing their thickness values and doping concentrations, the final theoretical photovoltaic conversion efficiency of the double perovskite solar cell with an HTL of Cu<sub>2</sub>O can reach 22.85%, which is increased by 25.6% compared with the currently reported theoretical efficiency value. Moreover, the optimal efficiency is achieved when the metal electrode work function is less than -4.9 eV. This work will help find suitable materials for the transport layer and provide guidance for developing the high-performance and lead-free perovskite solar cells.