Theoretical Efficiency Research Articles

Exploring A‐Site Cation Variations in Dion–Jacobson Two‐Dimensional Halide Perovskites for Enhanced Solar Cell Applications: A Density Functional Theory Study

The exceptional photophysical and electronic properties of 2D hybrid perovskites possess potential applications in the field of solar energy harvesting. The present work focuses on the two systems, exhibiting the Dion–Jacobson phase of 2D perovskite consisting of methylammonium (MA) and formamidinium (FA) cations at A‐site and 3‐(aminomethyl)pyridinium (3AMPY) as ring‐shaped organic spacer. Altering A‐site cations creates a distortion of inorganic layers and hydrogen bond interactions. It has been noted that the angles of Pb–I–Pb and I–Pb–I are more symmetric (close to 180°) for (3AMPY)(MA)Pb2I7 compared to (3AMPY)(FA)Pb2I7 and result in increase of bandgap from 1.51 to 1.58 eV. This further leads to a significant difference in Rashba splitting energy under the influence of spin‐orbit coupling effects, where the highest splitting (36 meV) is calculated for conduction band edge of the (3AMPY)(FA)Pb2I7, suggesting the promising applications toward spintronics. The calculated absorption spectra cover the range from 300 to 450 nm, indicating significant optical activity of 2D (3AMPY)(MA)Pb2I7 and (3AMPY)(FA)Pb2I7 in the visible and ultraviolet regions, which bodes well for their application in advanced optoelectronic devices. The bandgap and high absorption coefficients present more than 30% of theoretical power conversion efficiency for both systems, as calculated from the spectroscopic‐limited maximum efficiency.

Second harmonic enhancement effect in double U split-ring resonators

Frequency multiplication plays an important role in spectrum research; therefore, in order to achieve enhancement of the second harmonic, the internal structure of nonlinear plasma metamaterial cells becomes more and more complex. The original harmonic oscillator model only regards the cell as a single harmonic oscillator, and a complete understanding of the physical processes involved in harmonic generation experiments in plasmonics is still lacking. In the case in which the plasma structure in a single cell becomes more and more complex, it is not reasonable to regard the entire cell as a single nonlinear oscillator. So expanding the harmonic oscillator model becomes more significant. In this paper, the internal structure of the proposed double U split-ring resonators (DU-SRRs) is regarded as two harmonic oscillators with different resonant frequencies, and the generation process of the enhanced second harmonic is explained by the resonance theorem. The second and third order nonlinear coefficients of the metamaterial are calculated, and the theoretical second harmonic conversion efficiency is obtained by using the second order nonlinear coefficients. Compared with the simulation results of the DU-SRR based on the split-ring resonator, we validate this classical theory as well as the associated numerical algorithm. The ability of the DU-SRR to enhance the second harmonic is proved, and the physical changes inside the cell and the reasons for the enhancement are explained in detail. This method can be used to analyze the nonlinear phenomena in metamaterials with complex cell structures.

Enhanced stability and optoelectronic properties of double perovskite Cs2AgSbI6 by Br doping for solar cells

Lead halide perovskite photovoltaic cells offer much higher energy conversion efficiency. However, new non-toxic semiconductor compounds are being sought due to instability and lead toxicity. The stable double perovskite Cs2AgSbI6 is the base material for this investigation since it has been demonstrated to be an effective and ecologically replacement for lead halide perovskites. In this study, the cubic space phase of the bromine alloy double inorganic halide perovskite Cs2AgSb(I1−xBrx)6 was analyzed using density functional theory (DFT). The band gap was widened with increasing percentages of Br doping, and theoretical calculations were used to determine the best structures for these compounds. Theoretically, its optoelectronic characteristics are computed using the GGA-PBE and GGA-TB-mBJ approximations. We found that Cs2AgSb(I1−xBrx)6 is stable under typical conditions with a band gap below 2 eV. Thus, it is advised to utilize Cs2AgSb(I1−xBrx)6 for solar cell applications. The spectroscopic limited maximum efficiency (SLME) technique was used to analyze theoretical efficiency (η), with the gap energy, absorption coefficient, and absorption estimated from the typical AM1.5G solar spectrum at 25 °C serving as key input factors. We attained an η of 18 % for Cs2AgSb(I0.50Br0.50)6 at a thickness of 800 nm.

Terahertz vector beams generated by rectangular multilayer transmission metasurface

We propose a multilayer unit structure with an “H” shape to construct a vector beam metasurface generator. Based on the principle that half-wave plate can modulate and change the polarization state of linearly polarized incident waves, we have designed a metasurface composed of rectangular units, which can convert linearly polarized beams into azimuthally or radially polarized vector beams at 0.1 THz. The theoretical transmission efficiency is about 60.92 %.We also have prepared a sample of the vector beam generating metasurface by printed circuit board (PCB) technology, and tested the intensity distribution and polarization state of the transmitted beam on the self-built terahertz testbed. The vector beam metasurface realizes the miniaturization and integration characteristics of the device, which has potential applications in microscopic imaging, biophotonics, quartentum information, laser acceleration, micromachining, and other fields.

Rational design of high performance metal organic framework stationary phase for gas chromatography

Metal organic frameworks (MOFs) are assembled from metal ions or clusters and organic ligands. The high tunability of these components offers a solid structural foundation for achieving efficient gas chromatography (GC) separation. This review demonstrates that the design of high performance MOFs with suitable stationarity should consider both the thermodynamic interactions provided by these MOFs and the kinetic diffusion of analytes. Thermodynamic parameters are basic indicators for describing the interactions between various analytes and the stationary phase. Thermodynamic parameters such as retention factors, McReynolds constants, enthalpy changes, and entropy changes can reflect the relative intensity of thermodynamic interactions. For example, a larger enthalpy change indicates a stronger thermodynamic interaction between the analytes and stationary phase, whereas a smaller enthalpy change indicates a weaker interaction. In addition, the degree of entropy change reflects the relative degrees of freedom of analytes in the stationary phase. A larger entropy change indicates that the analytes have fewer degrees of freedom in the stationary phase. The higher the degree of restriction, the closer the adsorption of the analytes and, thus, the longer the retention time. Thermodynamic interactions, such as metal affinity, π-π interactions, polarity, and chiral sites, can be rationally introduced into MOF structures by pre- or post-modifications depending on the target analytes. These tailored thermodynamic interactions create a favorable environment with subtle differences for efficient analyte separation. For example, MOF stationarity may require large conjugation centers to provide specific π-π interactions to separate benzenes. Chiral groups may be required in the MOF structure to provide sufficient interactions to separate chiral isomers. The kinetic diffusion rate of the analytes is another critical factor that affects the separation performance of MOFs. The diffusion coefficients of analytes in the stationary phase (Ds) can be used to evaluate their diffusion rates. The chromatographic dynamics equation illustrates that the chromatographic peak of analytes tends to be sharper and more symmetrical when the Ds is large, whereas a wider trailing peak may appear when the Ds is small. The Van Deemter equation also proves that a low Ds may lead to a high theoretical plate height and low column efficiency, whereas a high Ds may lead to a low theoretical plate height and increased column efficiency. Analyte diffusion can be significantly influenced by the pore size, shape, particle size, and packing mode of MOFs. For instance, an excessively small pore size results in increased mass transfer resistance, which affects the diffusion of analytes in the stationary phase, probably leading to serious peak trailing. Thus, a suitable pore size is required to enhance the kinetic diffusion of analytes and improve the separation performance of MOFs. Theoretically, the design of a high performance MOF stationary phase requires the creation of routes for the rapid diffusion of analytes. However, the separation ability of an MOF is determined by not only the kinetic diffusion rate of the analytes but also the thermodynamic interactions it provides. An excessively fast diffusion rate may lead to insufficient interactions between the analytes and MOFs, compromising their ability to effectively separate different analytes. The thermodynamic interactions and kinetic diffusion of analytes are synergistic and mutually essential. Therefore, this review concludes with research on the influence of both the thermodynamic interactions and kinetic diffusion of analytes on the performance of MOF stationary phases. Based on the findings of this review, we propose that high performance MOF stationary phases can be achieved by balancing the thermodynamic interactions and kinetic diffusion of analytes in these phases through the rational design of the MOF structure. We believe that this review provides useful guidelines for the design of high performance MOF stationary phases.

Performance Analysis of Cell-Free Massive MIMO Network With Large-Scale-Fading Decoding and Low-Resolution ADCs

Concentrating on cell-free massive multiple-input multiple-output (MIMO) networks with low-resolution analog-to-digital converters (ADCs), we derive the theoretical achievable uplink spectral efficiency (SE) for the minimum mean-squared error (MMSE)-based large-scale fading decoding (LSFD). Moreover, we investigate the bit allocation (BA) among access points (APs) to maximize the asymptotic sum SE under the constraint of total ADC quantization bits. Simulation results confirm that our theoretical analysis is accurate and validate that the proposed BA technique is preferable to the random and fixed counterparts.

Pressure-dependent electronic, optical, and mechanical properties of antiperovskite X3NP (X = Ca, Mg): A first-principles study

Hydrostatic pressure provides an efficient way to tune and optimize the properties of solid materials without changing their composition. In this work, we investigate the electronic, optical, and mechanical properties of antiperovskite X3NP (X2+ = Ca, Mg) upon compression by first-principles calculations. Our results reveal that the system is anisotropic, and the lattice constant a of X3NP exhibits the fastest rate of decrease upon compression among the three directions, which is different from the typical Pnma phase of halide and chalcogenide perovskites. Meanwhile, Ca3NP has higher compressibility than Mg3NP due to its small bulk modulus. The electronic and optical properties of Mg3NP show small fluctuations upon compression, but those of Ca3NP are more sensitive to pressure due to its higher compressibility and lower unoccupied 3d orbital energy. For example, the band gap, lattice dielectric constant, and exciton binding energy of Ca3NP decrease rapidly as the pressure increases. In addition, the increase in pressure significantly improves the optical absorption and theoretical conversion efficiency of Ca3NP. Finally, the mechanical properties of X3NP are also increased upon compression due to the reduction in bond length, while inducing a brittle-to-ductile transition. Our research provides theoretical guidance and insights for future experimental tuning of the physical properties of antiperovskite semiconductors by pressure.

Electronic structure, theoretical power conversion efficiency, and thermoelectric properties of bismuth-based alkaline earth antiperovskites.

This research paper investigates the properties and potential applications of antiperovskite materials. Antiperovskites are a class of materials with a unique crystal structure, where the central atom is surrounded by a cage of anions. We review recent research on antiperovskite-based materials for energy storage, photovoltaics, catalysis, and sensors. We discovered that these materials display direct band gap semiconductors, strong absorption in the visible (VIS), ultra-violet (UV), and near infrared regions (NIR) based on their fundamental features, which is the most admirable quality that may be found in many optoelectronic devices. Both mechanical and thermodynamic stability have been confirmed for these materials. We discovered that these materials exhibit high figures of merit through the calculation of transport properties, which makes them a promising candidate for thermoelectric devices. It is anticipated that the proposed material BiPMg3, which has a theoretical efficiency of 11.5%, will make a suitable photovoltaic absorber. This paper highlights the potential of these materials for future technological advancements. Herein, we have used most authentic techniques to compute fundamental physical properties of these antiperovskites. Full-potential linear augmented plane wave (FP-LAPW) method has been used to investigate electronic, magnetic, optical properties, and make antiperovskites attractive for a variety of applications. In light of its implementation, we have checked the theoretical power conversion efficiency by first principles spectroscopic screening methodology, and inspect the fundamental physical parameters of antiperovskites, focusing on their potential as functional materials for energy and information technologies.

Performance of a non-aqueous nanofluid thermally regenerative flow battery for electrical energy recovery from low-grade waste heat

Non-aqueous thermally regenerative battery (non-aqueous TRB) operating at voltages above 1 V is a promising technology for converting low-grade waste heat into electrical energy. To improve the power generation of non-aqueous TRB, the operating parameters that affect the performance of non-aqueous TRB, including the membrane type, electrode materials, acetonitrile volume fraction and electrolyte flow rate were investigated through experimental research. In addition, the thermal-to-electric efficiency of non-aqueous TRB system with different acetonitrile volume fraction and active species concentration was investigated by theoretical calculation. Because of the enhanced active species transport, the optimized maximum power density value of 235 W m−2 was achieved with the use of an anion exchange membrane, reticulated vitreous carbon as the anode electrode, etched carbon felt as the cathode electrode, acetonitrile fraction of 70 %, and electrolyte flow rate of 35 mL min−1. Moreover, theoretical thermal efficiency of 6.6 % was calculated with consisting of 10 % acetonitrile and 0.5 M active species. The above optimized performance in this study is competitive and promotes the development and application of TRBs.

A Review on the Fundamental Properties of Sb2Se3-Based Thin Film Solar Cells

There has been a recent surge in interest toward thin film-based solar cells, specifically new absorber materials composed by Earth-abundant and non-toxic elements. Among these materials, antimony selenide (Sb2Se3) is a good candidate due to its peculiar properties, such as an appropriate bandgap that promises a theoretical maximum power conversion efficiency of 33% and an absorption coefficient of around 105 cm−1, enabling its use as a thin film absorber layer. However, charge carrier transport has been revealed to be problematic due to its cumbersome structure and the lack of a doping strategy. In this work, we aim to provide a clear picture of the state-of-the-art regarding research on Sb2Se3-based solar cells and its prospects, from the successful achievements to the challenges that are still to be overcome. We also report on the key parameters of antimony selenide with a close focus on the different characteristics associated with films grown from different techniques.

Resonant nonlinear nanostructured grating in an unstructured lithium niobate on insulator platform

Lithium niobate (LN) is a versatile material for applications in integrated nonlinear optics; however, due to its stable physical and chemical properties, efficient nonlinear conversion with nanostructured LN is not easy to implement. Here, we propose a resonant nanostructure composed of a SiO2 grating and a lithium niobate on insulator (LNOI) layer, which has been proven to support bound states in the continuum (BIC) modes through simulations. By experimentally measuring the angle-resolved transmittance spectra of the fabricated sample, we confirm that our proposed nanostructure exhibits quasi-BIC modes transitioning from BIC modes, resulting in strong localized field confinement. In the nonlinear experiment, our results show the significant potential of the nanostructure in enhancing second harmonic generation (SHG). By pumping at the resonant wavelength, we achieve a SHG enhancement factor of 6400, compared to a flat LNOI thin film under a fundamental wave (FW) peak intensity of 460 MW/cm2. The SHG conversion efficiency reaches up to 1.741 × 10−7, leading to a normalized conversion efficiency of 3.785 × 10−7 cm2/GW. Although the experimental results are two orders of magnitude lower than the theoretical maximum SHG conversion efficiency of approximately 10−5, we believe that our proposed etchless LNOI nanostructure highlights the tremendous potential for applications in nonlinear resonant nanophotonics.

Interstellar photovoltaics

The term 'Solar Cell’ is commonly used for Photovoltaics that convert light into electrical energy. However, light can be harvested from various sources not limited to the Sun. This work considers the possibility of harvesting photons from different star types, including our closest neighbor star Proxima Centauri. The theoretical efficiency limits of single junction photovoltaic devices are calculated for different star types at a normalized light intensity corresponding to the AM0 spectrum intensity with AM0 = 1361 W/m2. An optimal bandgap of > 12 eV for the hottest O5V star type leads to 47% Shockley-Queisser photoconversion efficiency (SQ PCE), whereas a narrower optimal bandgap of 0.7 eV leads to 23% SQ PCE for the coldest red dwarf M0, M5.5Ve, and M8V type stars. Organic Photovoltaics (OPVs) are the most lightweight solar technology and have the potential to be employed in weight-restricted space applications, including foreseeable interstellar missions. With that in mind, the Sun’s G2V spectrum and Proxima Centauri’s M5.5Ve spectrum are considered in further detail in combination with two extreme bandgap OPV systems: one narrow bandgap system (PM2:COTIC-4F, Eg = 1.14 eV) and one wide bandgap system (PM6:o-IDTBR, Eg = 1.62 eV). Semi-empirically modeled JV-curves reveal that the absorption characteristics of the PM2:COTIC-4F blend match well with both the G2V and the M5.5Ve spectrum, yielding theoretical PCEs of 22.6% and 12.6%, respectively. In contrast, the PM6:o-IDTBR device shows a theoretical PCE of 18.2% under G2V illumination that drops sharply to 0.9% under M5.5Ve illumination.

Tri-phase photonic crystal emitter for thermophotovoltaic systems

Thermophotovoltaics (TPVs) are devices that convert thermal radiation into electricity using a low-bandgap photovoltaic (PV) cell. While the theoretical efficiency can approach the Carnot limit, designing a TPV selective emitter that is spectrally matched with the PV cell's bandgap and is stable at high temperatures is critical for achieving high-efficiency systems. Photonic crystal (PhC) emitters can provide excellent spectral control, but prior experimental designs lack the thermal stability required for high-performance TPVs. In this study, a tri-phase PhC emitter design is proposed and optimized. The tri-phase design introduces an additional material in one of the alternating layers of an existing 1D PhC emitter, potentially stabilizing it at high temperatures. BaZrO3 is introduced in the CeO2 layers of a CeO2/MgO PhC emitter. Stanford Stratified Structure Solver (S4) is used to model the emittance of multiple tri-phase PhC variations. The parameter for optimization is the spectral efficiency of the emitter. The structure with the highest spectral efficiency is only 0.02% less efficient than the original design. The structure with the lowest spectral efficiency is only 0.28% less efficient. Therefore, any tri-phase variation can be applied to existing PhC emitters without compromising on their spectral efficiency. Without the need for manufacturing specific parameters, the tri-phase PhC can be an inexpensive emitter for real world applications that may improve thermal stability without compromising on the spectral efficiency, making the practical applications of TPVs feasible.

Evaluation of Empirical Separation Efficiency Theories for Uniflow Cyclones for Different Particle Types and Experimental Verification

Cyclones serve as essential devices in various industries for the removal of particulate matter from gases and liquids, contributing to improved equipment efficiency and longevity by mitigating the wear and damage caused by dust and small particles. Uniflow cyclones offer improved accessibility due to their predominantly horizontal orientation. This characteristic enhances the ease of maintenance and operation. This study focuses on investigating the collection efficiency of uniflow centrifugal cyclones for oil mist and fine dust particles ranging from 0.5µm to 29 µm in diameter. The investigation is based on the specific vane angles βv of a swirl inducer from 0∘ to 60∘ at a flow rate V˙ of 130 Ls−1. The measured collection efficiencies are compared with theoretical efficiencies calculated using six different empirical approaches. The different results for oil and fine dust particles are discussed. Comparison of the experimental results with the empirical models demonstrated that certain models closely matched the observed separation efficiencies for different aerosols and vane angles βv (respectively, their induced radial velocities V). Through a systematic examination, this research aims to provide more insight into the validity of empirical approaches for different particle types and compositions using a uniflow-cyclonic system.

MoSe2 Enhanced Raindrop Triboelectric Nanogenerators and Its Energy Conversion Analysis

AbstractTriboelectric nanogenerators (TENGs) are considered one of the most effective methods for harvesting irregular and low‐frequency raindrop energy. In this work, molybdenum selenide (MoSe2) nanosheets act as intermediate layers for improving droplet‐based TENG performance. Consequently, without surface etching process, the short‐circuit current (Isc) and open‐circuit voltage (Voc) of the TENG can reach as high as 1.2 mA and 120 V, respectively. Furthermore, precise energy analysis based on an optimization model for input energy calculation is carried out, allowing conversion efficiency to be calculated under diverse conditions. Finally, an all‐solid supercapacitor is fabricated for integration with the TENG. An intelligent wireless sensing system, powered by the integrated TENG and capacitor, is demonstrated for monitoring environmental information. This study provides new insights into intermediate‐layer materials' selection and action mechanisms. It fills a gap in the research on a precise model of theoretical energy conversion efficiency calculation. The integrated devices and sensing applications will provide strategies for creating smart cities.

Thioacetamide‐Assisted Crystallization of Lead‐Free Perovskite Solar Cells for Improved Efficiency and Stability

Perovskite solar cells (PSCs) have made great strides in recent years, operating inside the theoretical Scholkely–Quisser efficiency limit with a certified power conversion efficiency (PCE) of 26.1%. However, lead toxicity from Pb‐based PSCs can harm the environment. As a result, the search for nontoxic and environmentally friendly substances to replace Pb in perovskites is the need of the hour. Tin has emerged as the most viable choice to replace Pb, due to its favorable electronic properties and smaller bandgaps of Sn‐based perovskites between 1.1 and 1.4 eV, strong charge carrier mobility, and high theoretical efficiency of 32%. Sn vacancies and point defects, on the other hand, are easily produced in Sn perovskites, leading to nonradiative recombination. Furthermore, interfacial flaws and traps impede further performance improvement. In this research, to produce high‐quality Pb‐free perovskites for high‐performance PSCs, a Lewis‐base thioacetamide (TAA) is added to the simple FASnI3 perovskite solution. FASnI3 and TAA additive‐based films effectively control perovskite film crystallinity and grain size via Lewis acid–base reaction. The champion FASnI3 + TAA‐based PSC achieves a maximum PCE of 10.67% while paving a facile way for other compositional perovskite analogues to be integrated into highly efficient and operationally stable PSCs.

Insight into conduction band density of states at c-Si/TiO2 interface for efficient heterojunction solar cell

Carrier selective solar cell has become one of the hot spots in the area of Si solar cell. The proposed architecture FTO/TiO2/c-Si/i-a-Si:H/Cu2O/back contact studied through simulation demonstrates a power conversion efficiency of 20.03%. This study is the first to report detailed exploration of effect of the conduction band density of states on the efficiency of Si solar cell. Through optimization, the conduction band density of state (1017 cm-3) drastically increases the power conversion efficiency from 18% (at 1021 cm-3) to 21.25% (at 1017 cm-3) i.e., an improvement of 18% relatively. Along with this, the parameters like absorber layer thickness, absorber’s defect density, thickness of electron transport layer and interface defect density are also optimized. Moreover, the charge transport properties and the impact of the Schottky barrier height at c-Si/TiO2 interface on band alignment is studied. After optimization of various physical parameters such as thickness (100 μm), conduction band density of states (1017 cm-3) and defect concentration (1010 cm−3) of c-Si layer, thickness of TiO2 layer (20 nm) and interface defect density at c-Si/TiO2 junction (1010 cm−2), a short-circuit current of 38.11 mA cm−2, open-circuit voltage of 0.84 V, fill factor of 85.99% is obtained, leading to an enhanced theoretical power conversion efficiency of 27.77%.

Device modeling of all-inorganic CsPbI3 based perovskite solar cells: A numerical study

Lead-halide based perovskite solar cells (PSC’s) have proven to be efficient and have extraordinary stability. CsPbI3 is thought to be a potential light-absorbing material for use in all-inorganic PSCs due to its advantageous bandgap and thermal stability. In contrast to the organic-inorganic hybrid PSCs counterpart, the CsPbI3 has a high defect density resulting in a lower PCE and less stable structure. In this study, we performed a device modeling of all-inorganic CsPbI3 using SCAPS-1D to improve its performance. Here, we have shown how various electron and hole transport layers (ETL & HTL) affect the performance of the CsPbI3 device. For this, the effect of dopant concentration, the thickness of HTL, ETL, and absorber layer along with optimization of back contact metal work function have been numerically investigated. Under the optimum condition, the best theoretical conversion efficiency of ∼27.04% was achieved for FTO/SnO2/CsPbI3/CuSbS2/Pd configuration, which is the highest theoretical value reported among CsPbI3-based PSCs. Based on these results, we concluded that all-inorganic CsPbI3 PSCs under these optimized conditions might help researchers improve this material experimentally for renewable energy applications.

Analysis of a new adaptive time filter algorithm for the unsteady Stokes/Darcy model

In this article, we propose a new adaptive time filter algorithm for the unsteady Stokes/Darcy model. Firstly, we present a first order θ-scheme with variable time step which is one parameter family of Linear Multi-step method. Furthermore, using time filter scheme, the convergence order is increased to the second order without almost increasing the extra computation. Moreover, we construct decoupled and coupled adaptive algorithms to improve the computational efficiency. Theoretically, we analyze stability and the second-order accuracy of Linear Multi-step method plus time filter with non-increasing variable time step, respectively. Finally, numerical experiments are given to verify theoretical results, including effectiveness, convergence and efficiency.

A first‐principles investigation into the rational design of Sn‐halide perovskite materials as an alternative to Pb‐based perovskites

AbstractThe development of Pb‐free alternatives for perovskite‐based photovoltaics is extremely important due to the toxicity of Pb to the environment. Sn‐based organic inorganic hybrid halide perovskites are considered to be the most suitable alternative to Pb‐based ABX perovskites due to their similar optoelectronic properties. The selection of A site cation in ABX type perovskites is crucial for favorable structural and mechanical properties. Using first principle methods, we have designed and investigated Sn–I based hybrid halide perovskite materials with different organic cations mixed in equal proportions. Observed tolerance (TF) and octahedral factors () indicate the formation of stable three‐dimensional perovskite structure. Our studied materials also exhibit thermodynamic stability due to the negative value of their formation energies. Observed band gap values indicate the semiconducting nature of our studied perovskite materials. Calculated optical properties indicate that all of the compounds exhibit suitable dielectric functions and absorption coefficients in the visible range of the electromagnetic spectrum. The observed highest value of theoretical power conversion efficiency of MA‐AMSnI (11.24%) indicates its potential to be used in photovoltaics. Our investigation will be beneficial for researchers to develop less toxic and efficient perovskite materials for the fabrication of optoelectronic devices.