Numerical investigation of power conversion efficiency of sustainable perovskite solar cells

Citation: Bhojak, V.; Jain, P.K.; Bhatia, D.; Dargar, S.K.; Jasinski, M.; Gono, R.; Leonowicz, Z. Numerical Investigation of Power Conversion Efficiency of Sustainable Perovskite Solar Cells. Electronics 2023,12, 1762. https://doi.org/10.3390/ electronics12081762 Academic Editors: Fares M’zoughi, Izaskun Garrido, Aitor J. Garrido and Frédérique Ducroquet Received: 6 January 2023 Revised: 15 February 2023 Accepted: 4 April 2023 Published: 7 April 2023 Copyright: © 2023 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https:// creativecommons.org/licenses/by/ 4.0/). electronics Article Numerical Investigation of Power Conversion Efficiency of Sustainable Perovskite Solar Cells Vivek Bhojak 1,2,*, Praveen K. Jain 1, Deepak Bhatia 3, Shashi Kant Dargar 4,* , Michał Jasinski 5,6,* , Radomir Gono 5,6 and Zbigniew Leonowicz 5,6 1Swami Keshvanand Institute of Technology, Management & Gramothan, Jaipur 302017, Rajasthan, India 2Anand International College of Engineering, Jaipur 303012, Rajasthan, India 3Department of Electronics and Communication Engineering, Rajasthan Technical University, Kota 324010, Rajasthan, India 4Kalasalingam Academy of Research and Education, Srivilliputhur 626126, Tamil Nadu, India 5Department of Electrical Engineering Fundamentals, Faculty of Electrical Engineering, Wroclaw University of Science and Technology, 50-370 Wroclaw, Poland 6Department of Electrical Power Engineering, Faculty of Electrical Engineering and Computer Science, VSB-Technical University of Ostrava, 708-00 Ostrava, Czech Republic *Correspondence: [email protected] (V.B.); [email protected]g (S.K.D.); [email protected] (M.J.) Abstract: Perovskite solar cells have been researched for high efficiency only in the last few years. These cells could offer an efficiency increase of about 3% to more than 15%. However, lead-based perovskite materials are very harmful to the environment. So, it is imperative to find lead-free materials and use them in designing solar cells. This research investigates the potential for using a lead-free double-perovskite material, La 2 NiMnO 6 , as an absorbing layer in perovskite solar cells to enhance power conversion efficiency (PCE). Given the urgent need for environmentally friendly energy sources, the study addresses the problem of developing alternative materials to replace lead-based perovskite materials. Compared to single-perovskite materials, double perovskites offer several advantages, such as improved stability, higher efficiency, and broader absorption spectra. In this research work, we have simulated and analyzed a double-perovskite La 2 NiMnO 6 as an absorbing material in a variety of electron transport layers (ETLs) and hole transport layers (HTLs) to maximize the capacity for high-efficiency power conversion (PCE). It has been observed that for a perovskite solar cells with La 2 NiMnO 6 absorbing layer, C 60 and Cu 2 O provide good ETLs and HTLs, respectively. Therefore, the achieved power conversion efficiency (PCE) is improved. The study demonstrates that La 2 NiMnO 6 , as a lead-free double-perovskite material can serve as an effective absorbing layer in perovskite solar cells. The findings of this study contribute to the growing body of research on developing high-efficiency, eco-friendly perovskite solar cell technologies and have important implications for the advancement of renewable energy production. Keywords: perovskite solar cell; power conversion efficiency; material optimization; LMNO 1. Introduction Solar power has received a significant amount of attention from researchers in recent years because it is one of the most important renewable energy sources that have the potential to satisfy the growing energy demands on the planet. A high absorption coefficient, low excitation–binding energy, an adjustable optical bankgap, comprehensive charge carrier mobility, and low-temperature manufacturing technology are the primary requirements for an excellent solar cell [ 1 ]. Recent research has shown that perovskite materials have made significant advancements and become a crucial component in developing efficient solar cell technology [ 2 ]. The research for perovskite materials began with the investigation of calcium titanium oxide, the mineral of primary interest. The term “perovskite” refers to Electronics 2023,12, 1762. https://doi.org/10.3390/electronics12081762 https://www.mdpi.com/journal/electronics Electronics 2023,12, 1762 2 of 14 any chemical substance with the same crystalline structure as calcium titanium oxide. The crystalline structure of perovskite is depicted in Figure 1. The Perovskite compounds have the chemical formula ABX3, where A and B both represent cations and X represents an anion that binds to both cations. According to research conducted in the past [ 3 ], the power conversion efficiency (PCE) of solar cell devices constructed from lead-based perovskite materials has the potential to reach as high as 25.2%. Perovskite solar cells are highly toxic and pose a serious health risk [ 4 ]. The challenge of lead poisoning must be overcome before commercializing these cells. In addition, device stability and efficient and cost-effective production methods are critical factors. Investigations into the effects of rain on PSC modules have raised concerns about lead and tin contamination and human health. These studies have shown that rainwater can contaminate photovoltaic solar cell modules with lead and tin. Electronics 2023, 12, x FOR PEER REVIEW 2 of 13 veloping efficient solar cell technology [2]. The research for perovskite materials began with the investigation of calcium titanium oxide, the mineral of primary interest. The term “perovskite” refers to any chemical substance with the same crystalline structure as calcium titanium oxide. The crystalline structure of perovskite is depicted in Figure 1. The Perovskite compounds have the chemical formula ABX3, where A and B both represent cations and X represents an anion that binds to both cations. According to research conducted in the past [3], the power conversion efficiency (PCE) of solar cell devices constructed from lead-based perovskite materials has the potential to reach as high as 25.2%. Perovskite solar cells are highly toxic and pose a serious health risk [4]. The challenge of lead poisoning must be overcome before commercializing these cells. In addition, device stability and efficient and cost-effective production methods are critical factors. Investigations into the effects of rain on PSC modules have raised concerns about lead and tin contamination and human health. These studies have shown that rainwater can contaminate photovoltaic solar cell modules with lead and tin. Long-term exposure to lead can cause anemia, paralysis, and kidney and brain damage. Even low levels of lead exposure can be fatal at high concentrations, making it a significant risk especially for pregnant women and developing fetuses. Lead can cross the placental barrier, putting the growing fetus at risk. In addition, infants exposed to lead may experience harm to their mental development. Lead exposure also increases the risk of cardiovascular disease, hypertension, and kidney disease and lowers fertility in lead-exposed individuals. Figure 1. Structure of perovskite [5]. Based on the material characteristics, the solar cell developments can be categorized in three generations as depicted in Figure 2. The Perovskite solar cells have entered their third generation since their introduction, representing a type of thin-film photovoltaic technology. Depending on the context, PSCs can be developed as single-junction cells or tandem cells with multiple junctions. Perovskites possess advantageous physical, mechanical, and optoelectronic properties, making them well suited for photovoltaic (PV) applications. Researchers have combined first-principles calculation and density functional theory to investigate these properties. However, the active component in traditional perovskite solar cells, which combines organic and inorganic halides, suffers from two significant drawbacks. First, the element lead (Pb) is harmful to the environment. Second, the organic cations in these materials lead to instability, shortening the shelf life of the perovskite molecule. To provide the increased power conversion efficiency and various photovoltaic properties necessary for solar cell devices, lead-free materials have been the subject of a variety of theoretical and experimental studies. In order to replace lead, perovskite solar cells based on inorganic halide perovskites (such as silver, tin, bismuth, and copper) are Figure 1. Structure of perovskite [5]. Long-term exposure to lead can cause anemia, paralysis, and kidney and brain damage. Even low levels of lead exposure can be fatal at high concentrations, making it a significant risk especially for pregnant women and developing fetuses. Lead can cross the placental barrier, putting the growing fetus at risk. In addition, infants exposed to lead may experience harm to their mental development. Lead exposure also increases the risk of cardiovascular disease, hypertension, and kidney disease and lowers fertility in lead-exposed individuals. Based on the material characteristics, the solar cell developments can be categorized in three generations as depicted in Figure 2. The Perovskite solar cells have entered their third generation since their introduction, representing a type of thin-film photovoltaic technology. Depending on the context, PSCs can be developed as single-junction cells or tandem cells with multiple junctions. Perovskites possess advantageous physical, mechanical, and optoelectronic properties, making them well suited for photovoltaic (PV) applications. Researchers have combined first-principles calculation and density func- Electronics 2023,12, 1762 3 of 14 tional theory to investigate these properties. However, the active component in traditional perovskite solar cells, which combines organic and inorganic halides, suffers from two significant drawbacks. First, the element lead (Pb) is harmful to the environment. Second, the organic cations in these materials lead to instability, shortening the shelf life of the perovskite molecule. Electronics 2023, 12, x FOR PEER REVIEW 3 of 13 investigated, but these devices have a bankgap greater than 2 eV, which makes them unsuitable for use in photovoltaic applications. Recent research have demonstrated that hybrid coupling can provide better performance in terms of output power and sensitivity in comparison to the linear summing of the performances of individual components. Additionally, hybridization enables the device as a whole to be adapted to various working situations, free from the limits that would otherwise be imposed by the individual functioning processes. The term “hybrid bio-nanogenerators” will henceforth refer to hybrid systems that rely on piezoelectric and triboelectric devices, are based on biocompatible materials, and are intended for the collection of clean energy from the surrounding environment and for use in biomedical applications (HBNGs). There are three types of nanogenerators—energy harvesting, wearable bioelectronics, and implantable bioelectronics—in terms of their flexibility, output voltage, output current, output power density, lifetime and reliability, ease of miniaturization, low-frequency operation, high-frequency operation, and biocompatibility [6–8]. Several research studies have examined the properties of perovskite materials, including low open-circuit voltage for Sn2+ cation, instability upon oxidation of Ge2+ cation, poor charge transport capability for bismuth, low open-circuit voltage for Sb, and weak photovoltaic qualities for Cu, among others [9]. In addition, recent research has focused on a particular class of perovskite materials known as double perovskites, which have received significant attention due to their unique properties and potential applications. Figure 2. Generations of solar cells. Following the universal formula ABO3, double-perovskite structures can be produced, each of which possesses a unique combination of magnetic properties. A double-perovskite structure is produced when one B’ cation replaces half of the other cations at the B site, and rock salt (NaCl) ordering is achieved. The substitution of one B for B’ in the formula for A2B2O6 increases the perovskite structure’s original unit by a factor of 2. In addition to the flexibility and degrees of freedom offered by simple perovskite structures with one A cation site and one B cation site, a great deal of research has been done on double-perovskite compounds with two different transition metal (TM) elements at B sites (B, B’) and even two different rare earth and alkaline earth elements at A sites. These compounds have been the subject of much attention in recent years. The A site can also be occupied by two different types of cations at the A site, resulting in a perovskite with the formula AA’BB’O6, referred to as both doubly ordered perovskite and double-double perovskite. Approximately 1000 different double-perovskite compounds have been synthesized, with the A site being occupied by divalent cations such as Sr, Ca, or Ba (and occasionally Pb or Cd) [10]. Double-perovskite structures offer a significant degree of flexibility in the cations that can be accommodated at the B site owing to the typical oxidation states of the B site, which are 4+ and 3+ for divalent and trivalent A cations, respectively. Practically all catFigure 2. Generations of solar cells. To provide the increased power conversion efficiency and various photovoltaic properties necessary for solar cell devices, lead-free materials have been the subject of a variety of theoretical and experimental studies. In order to replace lead, perovskite solar cells based on inorganic halide perovskites (such as silver, tin, bismuth, and copper) are investigated, but these devices have a bankgap greater than 2 eV, which makes them unsuitable for use in photovoltaic applications. Recent research have demonstrated that hybrid coupling can provide better performance in terms of output power and sensitivity in comparison to the linear summing of the performances of individual components. Additionally, hybridization enables the device as a whole to be adapted to various working situations, free from the limits that would otherwise be imposed by the individual functioning processes. The term “hybrid bio-nanogenerators” will henceforth refer to hybrid systems that rely on piezoelectric and triboelectric devices, are based on biocompatible materials, and are intended for the collection of clean energy from the surrounding environment and for use in biomedical applications (HBNGs). There are three types of nanogenerators—energy harvesting, wearable bioelectronics, and implantable bioelectronics—in terms of their flexibility, output voltage, output current, output power density, lifetime and reliability, ease of miniaturization, low-frequency operation, high-frequency operation, and biocompatibility [ 6 – 8 ]. Several research studies have examined the properties of perovskite materials, including low open-circuit voltage for Sn2+ cation, instability upon oxidation of Ge2+ cation, poor charge transport capability for bismuth, low open-circuit voltage for Sb, and weak photovoltaic qualities for Cu, among others [ 9 ]. In addition, recent research has focused on a particular class of perovskite materials known as double perovskites, which have received significant attention due to their unique properties and potential applications. Following the universal formula ABO 3 , double-perovskite structures can be produced, each of which possesses a unique combination of magnetic properties. A double-perovskite structure is produced when one B’ cation replaces half of the other cations at the B site, and rock salt (NaCl) ordering is achieved. The substitution of one B for B’ in the formula for A 2 B 2 O 6 increases the perovskite structure’s original unit by a factor of 2. In addition to the flexibility and degrees of freedom offered by simple perovskite structures with one A cation site and one B cation site, a great deal of research has been done on double-perovskite compounds with two different transition metal (TM) elements at B sites (B, B’) and even two different rare earth and alkaline earth elements at A sites. These compounds have Electronics 2023,12, 1762 4 of 14 been the subject of much attention in recent years. The A site can also be occupied by two different types of cations at the A site, resulting in a perovskite with the formula AA’BB’O 6 , referred to as both doubly ordered perovskite and double-double perovskite. Approximately 1000 different double-perovskite compounds have been synthesized, with the A site being occupied by divalent cations such as Sr, Ca, or Ba (and occasionally Pb or Cd) [10]. Double-perovskite structures offer a significant degree of flexibility in the cations that can be accommodated at the B site owing to the typical oxidation states of the B site, which are 4+ and 3+ for divalent and trivalent A cations, respectively. Practically all cations listed in the periodic table can occupy the B site of a double-perovskite structure [ 11 ]. LNMO is a ferromagnetic semiconductor composed of Ni2+ and Mn4+ ions, which exhibits two ferromagnetic transitions at 150 K and 280 K around its transition temperature Tc of 280 K, depending on its synthesis and heating conditions. Numerous studies have been carried out on the structural, magnetic, and optical properties of LNMO-based nanoparticles [ 12 ]. However, the greatest challenge is their practical application in devices. Recent studies have explored the medical applications of magnetic nanoparticles such as CoFe 2 O 4 , MnFe 2 O 4 , Fe 2 O 3 , Fe 3 O 4 , and Fe [ 13 ], but to the best of our knowledge there have been no reports on the use of double-perovskite La 2 NiMnO 6 nanoparticles in medicine. La 2 NiMnO 6 is a fascinating double-perovskite material with ferromagnetic properties, but its monodispersed nanoparticles are required for use in biological and medical applications due to their ability to bind and interact with biomolecules, which concentrate near the liquid–solid interface [ 14 ]. The adsorption capacity of bovine serum albumin is affected by the temperature at which the annealing process is performed. This paper employs the SCAPS-1D modelling technique to examine the absorptive properties of LNMO as an absorbing material in a heterostructure device and compares the results obtained by varying the ETLs and the work function of the front electrode. The magnetic properties of double-perovskite nanoparticles have been studied using various techniques, but their application in the biomedical field has yet to be reported. The ability of proteins to bind to surfaces has important applications in biomedical engineering, biotechnology, and environmental science. 2. Background Works In the 1950s, a new class of materials known as double perovskites was discovered. Their usual formulas are A2BB’O6, where A represents an alkaline rare earth metal divalent ion and B and B’ represent a transition, alkali, or alkaline earth metal [ 15 ]. Using various doping or composite forms makes it feasible to fine-tune the exotic features of double perovskites [16]. Moreover, aggressive light absorption, longer diffusion lengths, and low-temperature processing have proved very helpful in solar cell technology [ 17 ]. Perovskite solar cells provide a far better alternative to conventional solar cells as well as solar cells containing toxic lead for these and other reasons. A few years ago, the efficiency of certain perovskite solar cells was just 3.8% [ 18 ], but it has since improved to as high as 22.7%. La 2 NiMnO 6 , a prominent member of the doubleperovskite family, is researched more often due to its unusual magneto-dielectric behaviour and near proximity to room temperature [ 19 ]. Previous work using density functional approximation reveals that the band structure of La 2 NiMnO 6 allows for semiconductivity [ 20 ]. In addition, when La 2 NiMnO 6 is oxidized, ferromagnetic and antiferromagnetic LaMnO 3 and LaNiO 2 are generated [ 21 ]. The amazing qualities of this material have garnered considerable attention and curiosity in recent years. In contrast, the structure of La 2 NiMnO 6 deviates somewhat from the ideal structure, with the degree of deviation varying with temperature [ 22 ]. The monoclinic phase of La 2 NiMnO 6 occurs at room temperature, whereas the rhombohedral phase occurs at higher temperatures [ 23 ]. The environment and temperature effects on the characteristics and crystal structure of La2NiMnO6during mixing phase have been established [24]. Electronics 2023,12, 1762 5 of 14 Double perovskites exhibit unique properties that can be fine-tuned by doping or composite forms [ 25 ]. The physical characteristics of double perovskites change when the A site is swapped due to differences in B-O-B bond angles. Calcium doping, for instance, induces a mild ferromagnetic first-order phase transition that enhances longrange ferromagnetic order. On the other hand, gadolinium doping may be utilized to improve the performance of insulating material. DFT doping has been used to improve the performance of various materials, including perovskites, carbon nanotubes, and oxides [ 26 ]. However, replicating laboratory findings via simulation can be challenging. In addition, double perovskites pose their own distinct challenges in terms of stability, performance, and efficiency when applied in various sectors. For instance, primary concerns are the pricing and potential toxicity of light-harvesting materials such as silicon solar cells and lead–halide perovskite cells. To address these limitations, extensive research has been focused on identifying suitable materials. The applicability of LMNO’s monoclinic phase system in solar cells was studied by the authors of this work. Substitution doping was used to further increase light responses, and the optical examination of doped materials showed good conductivity in the visible spectrum, indicating that the system may be used in solar and energy-storage applications. The double-perovskite material A2BB’O6, where A represents rare earth elements and B, B 0 represents transition metal elements, was recently found to satisfy the need for a leadfree light-absorbing layer while maintaining the typical perovskite crystal structure [ 27 ]. Due to its useful bandgap, many double-perovskite materials have been studied for application in photovoltaics [ 28 ]. These components consist of [KNbO3]1 ×[BaNi1/2Nb1/2O3-d] , Bi 2 CrFeO 6 , Dy 2 NiMnO 6 (DNMO), Lu 2 NiMnO 6 (LNMO), and La 2 NiMnO 6 (LNMO). LNMO has turned to chemical processing, the simplest form of material synthesis [ 29 ] in order to produce a double-perovskite layer. By comparing the optical spectra of LNMO epitaxial films to those of CH 3 NH 3 PbI 3 with a 1.5 eV bandgap [ 30 ], Golubev et al. [ 31 ] showed the sol-gel method for polycrystalline LNMO deposition. Experiments demonstrated that LNMO crystallizes at room temperature of either a orthorhombic or a monoclinic structure and depends on the disorder or order of the sample [ 32 ]. Tai et al. [ 33 ] revealed the first experimental and theoretical analysis of the double-perovskite material LNMO and its potential usage in solar cells. They utilized both monoclinic and rhombohedral structures of LNMO together that had corresponding bandgaps of 1.4 eV and 1.2 eV, respectively. Double-perovskite LNMO with a monoclinic structure is preferred over rhombohedral structures for solar applications, according to the results [ 34 ]. Multiple investigations demonstrate that the double-perovskite LNMO possesses two ferroelectric Curie transition temperatures at temperatures of 60 K and 285 K, respectively. This material’s high dielectric constant aids in the dielectric screening of photo-generated charge carriers, which is significant given that it lacks ferroelectric characteristics at ambient temperature [ 35 ]. Wang et al. [ 36 ] showed La 2 NiMnO 6 for photovoltaic applications in order to further the development of lead-free inorganic double-perovskite materials, where Ln represents La, Eu, Dy, and Lu. This unique material has a longer carrier lifetime than previously known halide perovskite materials, which are comparable to silicon solar cells. The constructed device demonstrated a PCE of 0.17%, an open-circuit voltage of 336 mV, a fill factor of 0.27, and a current density of 0.27. Research on a similar double-perovskite Cs 2 TiBr 6 can be found in [37,38]. The contribution of this project is the exploration and analysis of La 2 NiMnO 6 as a potential absorbing material in perovskite solar cells as well as the optimization of the electron transport layers (ETLs) and hole transport layers (HTLs) to improve the power conversion efficiency (PCE) of the cells. The project also investigated the impact of varying the thickness and defect density fluctuations of the absorbing layer on PCE [ 39 ]. The motivation for this project is to develop a more efficient and cost-effective alternative to traditional silicon-based solar cells. By exploring new materials and optimizing the structure and composition of the cells, the researchers aim to improve the efficiency of solar cells and potentially lower their cost, which could contribute to the wider adop- Electronics 2023,12, 1762 6 of 14 tion of solar energy as a clean and sustainable energy source. Additionally, the research could provide insights into the use of double perovskites, such as La 2 NiMnO 6 , in other optoelectronic applications. 3. Material and Methods The use of numerical modelling has become more important in recent years in order to improve the understanding of physical characteristics and facilitate the construction of solar cells based on crystalline, polycrystalline, and amorphous materials. In order to achieve an advanced level of knowledge, construction, and optimization of cell structures, the use of numerical simulation is essential. It is difficult to conduct measurement analysis in the absence of a trustworthy model. The SCAPS simulator is used in this investigation to carry out a quantitative analysis of the functioning of the DPSC that is being suggested. The graphical solar cell modelling tool known as SCAPS was developed by Professor Marc Burgelman of the Electronics and Information Systems (ELIS) department at the Catholic University of Gent in Gent, Belgium. He did so by making use of National Instruments Lab Windows/CVI. The Poisson equation, the hole continuity equation, and the electron continuity equation all contribute to the foundation of this simulation technique. Doping concentration, defect density, electron affinity, and other properties of the absorbing layer in addition to ETLs and HTLs may all influence the efficiency of power conversion. The primary objective of this research is to determine how to improve the performance of PSCs. Table 1provides a summary of the many simulation parameters. According to previously published studies, experimental and theoretical study determines the parameters. Table 1. Parameters of different materials. Material Properties TiO2LMNO C60 ZnO Cu2O FTO CuI Layer thickness (nm) 30 350 30 30 200 500 200 Optical bandgap(eV) 3.2 1.05 1.7 3.3 2.17 3.5 3.1 Affinity of electron (eV) 3.9 3.52 3.9 4 3.2 4 2.1 Relative permittivity 32 3.5 4.2 9 7.11 9 6.5 Effective DOS in the conduction band (cm−3)1×1019 1×1018 8×1019 2×1018 2.2 ×1018 2.2 ×1018 2.2 ×1018 Effective DOS in the valance band (cm−3)1×1019 1×1018 8×1019 1.8 ×1019 1.9 ×1019 1.8 ×1019 1.8 ×1019 Thermal velocity of electron (cm/s) 107107107107107107107 Thermal velocity of hole (cm/s) 107107107107107107107 Mobility of electron (cm2/Vs) 20 22 1 ×10−2100 3 ×10220 100 Hole mobility (cm2/Vs) 10 22 3.5 ×10−325 8 ×10110 47.9 Donor density (cm−3)1×1017 - 2.6 ×1018 1×1018 - 1 ×1019 - Acceptor density (cm−3) - 7 ×1016 - - 1 ×1018 - 1 ×1018 Defect density 1014 1014 1014 1014 1014 1014 1014 This study aims to determine how various ETLs (C 60 , ZnO, and TiO 2 ) impact the device of a double-perovskite solar cell based on La 2 NiMnO 6 . The analysis has been applied to the optical absorption constant from absorption submodels sqrt (h-Eg) law (SCAPS conventional). The defect density has been set to 1 × 10 14 cm 3 across all layers, while the electron and hole thermal velocities have been determined based on the structures. Interaction between 2 levels at a device’s interface significantly impacts its performance. Electronics 2023,12, 1762 7 of 14 Two interfacial flaws were considered in this device configuration, including LNMO/TiO 2 and LNMO/CuI as the displayed structures in the Figure 3. Electronics 2023, 12, x FOR PEER REVIEW 6 of 13 tures, the use of numerical simulation is essential. It is difficult to conduct measurement analysis in the absence of a trustworthy model. The SCAPS simulator is used in this investigation to carry out a quantitative analysis of the functioning of the DPSC that is being suggested. The graphical solar cell modelling tool known as SCAPS was developed by Professor Marc Burgelman of the Electronics and Information Systems (ELIS) department at the Catholic University of Gent in Gent, Belgium. He did so by making use of National Instruments Lab Windows/CVI. The Poisson equation, the hole continuity equation, and the electron continuity equation all contribute to the foundation of this simulation technique. Doping concentration, defect density, electron affinity, and other properties of the absorbing layer in addition to ETLs and HTLs may all influence the efficiency of power conversion. The primary objective of this research is to determine how to improve the performance of PSCs. Table 1 provides a summary of the many simulation parameters. According to previously published studies, experimental and theoretical study determines the parameters. This study aims to determine how various ETLs (C60, ZnO, and TiO2) impact the device of a double-perovskite solar cell based on La2NiMnO6. The analysis has been applied to the optical absorption constant from absorption submodels sqrt (h-Eg) law (SCAPS conventional). The defect density has been set to 1 × 1014 cm3 across all layers, while the electron and hole thermal velocities have been determined based on the structures. Interaction between 2 levels at a device’s interface significantly impacts its performance. Two interfacial flaws were considered in this device configuration, including LNMO/TiO2 and LNMO/CuI as the displayed structures in the Figure 3. (a) (b) (c) (d) Figure 3. Schematic of various structures. (a) Structure1—C60/LMNO/Cu2O, (b) Structure2—TiO2/LMNO/CuI, (c) Structure3—C60/LMNO/CuI, (d) Structure4—ZnO/LMNO/Cu2O. The parameters of different materials are shown in Table 1. These parameters were used during simulation in SCAPS software. Table 1. Parameters of different materials. Figure 3. Schematic of various structures. ( a ) Structure1—C 60 /LMNO/Cu 2 O, ( b ) Structure2—TiO2 / LMNO/CuI, (c) Structure3—C60/LMNO/CuI, (d) Structure4—ZnO/LMNO/Cu2O. The parameters of different materials are shown in Table 1. These parameters were used during simulation in SCAPS software. 4. Results and Discussion This section presents the investigated characteristics of LMNO double perovskite. The bandgap is a fundamental characteristic of photovoltaic solar cell technologies. We determined that a bankgap of 1.5 eV is optimal for perovskite solar cells; thus, we adopted this value in our research. LMNO models Electron Transport Layers (ETLs) and Hole Transport Layers (HTLs) to determine the efficiency of power conversion between the two. C60/LMNO/Cu 2 O solar cells offer the best power conversion efficiency. This solar cell has an energy conversion efficiency of 0.43%. Cu 2 O as a HTL has not been extensively studied in the past. ZnO/LMNO/Cu 2 O demonstrates the lowest performance. Figure 4shows the current densities for the different proposed structures, and it is observed that the maximum current density was observed for the C60/LMNO/Cu 2 O structure. Figure 5shows the quantum efficiency of all the simulated structures, which is the function of the wavelength. It demonstrates how the quantum efficiency is varying s a function of incident wavelength in all the proposed structures. The performance parameters of simulated devices are shown in Table 2. At all interfaces and surfaces of each layer of the simulated device, the optical reflectance is set to zero. Electronics 2023,12, 1762 8 of 14 Electronics 2023, 12, x FOR PEER REVIEW 8 of 13 0.0 0.1 0.2 0.3 -5E+00 -4E+00 -3E+00 -2E+00 -1E+00 0E+00 1E+00 2E+00 3E+00 4E+00 5E+00 J (mA/cm 2 ) Voltage (V) C60-Cu2O C60-Cul TiO 2 -Cul ZnO-Cu2O Figure 4. Current density for different structures. 200 400 600 800 1000 0.0E+00 5.0E-03 1.0E-02 1.5E-02 2.0E-02 2.5E-02 3.0E-02 3.5E-02 4.0E-02 4.5E-02 quantum efficiency (%) wavelength in (nm) C60-Cul C60-Cu2O TiO2-Cul ZnO-Cu2O Figure 5. Quantum efficiency curve for different structures. 4.1. Effect of Thickness Table 3 indicates how perovskite thickness affects the efficiency and open-circuit voltage. It is essential to have a sufficiently thick absorber layer for efficient light absorption. Photon-generated electrons and holes must be able to reach the outer contact with little recombination, necessitating optimal thickness. This implies that up to a particular thickness, the power conversion efficiency increases but thereafter decreases. The greatest results are achieved using the geometry C60/LMNO/Cu2O (efficiency 0.43). Figure 6 shows the efficiency as a function of thickness variation by adjusting the thickness of perovskite from 0.1 to 1 mm in batch simulations. It is observed that optimal performance is achieved with a thickness of 0.22 mm. As seen in Figure 7, the open-circuit voltage rises with increasing perovskite thickness. Table 3. Effect on efficiency and Voc with thickness. Thickness Efficiency Voc(V) 1.00 × 10−1 4.20 × 10−1 0.2009 Figure 4. Current density for different structures. Electronics 2023, 12, x FOR PEER REVIEW 8 of 13 0.0 0.1 0.2 0.3 -5E+00 -4E+00 -3E+00 -2E+00 -1E+00 0E+00 1E+00 2E+00 3E+00 4E+00 5E+00 J (mA/cm 2 ) Voltage (V) C60-Cu2O C60-Cul TiO 2 -Cul ZnO-Cu2O Figure 4. Current density for different structures. 200 400 600 800 1000 0.0E+00 5.0E-03 1.0E-02 1.5E-02 2.0E-02 2.5E-02 3.0E-02 3.5E-02 4.0E-02 4.5E-02 quantum efficiency (%) wavelength in (nm) C60-Cul C60-Cu2O TiO2-Cul ZnO-Cu2O Figure 5. Quantum efficiency curve for different structures. 4.1. Effect of Thickness Table 3 indicates how perovskite thickness affects the efficiency and open-circuit voltage. It is essential to have a sufficiently thick absorber layer for efficient light absorption. Photon-generated electrons and holes must be able to reach the outer contact with little recombination, necessitating optimal thickness. This implies that up to a particular thickness, the power conversion efficiency increases but thereafter decreases. The greatest results are achieved using the geometry C60/LMNO/Cu2O (efficiency 0.43). Figure 6 shows the efficiency as a function of thickness variation by adjusting the thickness of perovskite from 0.1 to 1 mm in batch simulations. It is observed that optimal performance is achieved with a thickness of 0.22 mm. As seen in Figure 7, the open-circuit voltage rises with increasing perovskite thickness. Table 3. Effect on efficiency and Voc with thickness. Thickness Efficiency Voc(V) 1.00 × 10−1 4.20 × 10−1 0.2009 Figure 5. Quantum efficiency curve for different structures. Table 2. Extracted results from the proposed structure. Structure JSC VOC FF Efficiency (%) C60/LMNO/Cu2O 3.71 0.202 56.83 0.43 TiO2/LMNO/CuI 1.92 0.1919 49.5 0.18 C60/LMNO/CuI 1.91 0.1838 48.44 0.17 ZnO/LMNO/Cu2O 0.003 0.1873 52.11 0.01 4.1. Effect of Thickness Table 3indicates how perovskite thickness affects the efficiency and open-circuit voltage. It is essential to have a sufficiently thick absorber layer for efficient light absorption. Photon-generated electrons and holes must be able to reach the outer contact with little recombination, necessitating optimal thickness. This implies that up to a particular thickness, the power conversion efficiency increases but thereafter decreases. The greatest results are achieved using the geometry C60/LMNO/Cu 2 O (efficiency 0.43). Figure 6shows the efficiency as a function of thickness variation by adjusting the thickness of perovskite from Electronics 2023,12, 1762 9 of 14 0.1 to 1 mm in batch simulations. It is observed that optimal performance is achieved with a thickness of 0.22 mm. As seen in Figure 7, the open-circuit voltage rises with increasing perovskite thickness. Table 3. Effect on efficiency and Voc with thickness. Thickness Efficiency Voc(V) 1.00 ×10−14.20 ×10−10.2009 1.00 ×1004.30 ×10−10.2018 1.50 ×1004.30 ×10−10.202 2.00 ×1004.30 ×10−10.2021 Electronics 2023, 12, x FOR PEER REVIEW 9 of 13 1.00 × 100 4.30 × 10−1 0.2018 1.50 × 100 4.30 × 10−1 0.202 2.00 × 100 4.30 × 10−1 0.2021 -8.01E-04 4.34E-01 4.63E-01 4.53E-01 4.38E-01 4.27E-01 4.23E-01 4.24E-01 0.0E+00 1.0E-01 2.0E-01 3.0E-01 4.0E-01 5.0E0 0.0E+00 1.0E-01 2.0E-01 3.0E-01 4.0E-01 5.0E-01 efficiency thickness (μm) Figure 6. Schematic variation of efficiency with perovskite thickness. 1.92E-01 1.97E-01 1.99E-01 2.00E-01 1.0E-01 2.0E-01 3.0E-01 4.0E-01 5.0E-01 1.9E-01 1.9E-01 1.9E-01 2.0E-01 2.0E-01 2.0E-01 Voc (V)) thickness (μm) Figure 7. Variation of Voc with perovskite thickness. 4.2. Effect of Defect Density A change in defect density occurred at 10(e) cm3. It was determined that the Jsc saturates at a fault density of 109 cm3 and that below this threshold, the parameters fluctuate relatively minimally. Table 4 illustrates the results collected. As seen in Figures 8 and 9, defect number has a negligible impact on solar cell properties. The energy-level diagram of the corresponding structures using C60/LMNO/Cu2O and TiO2/LMNO/CuI is shown in Figures 10 and 11, respectively. Figure 6. Schematic variation of efficiency with perovskite thickness. Electronics 2023, 12, x FOR PEER REVIEW 9 of 13 1.00 × 100 4.30 × 10−1 0.2018 1.50 × 100 4.30 × 10−1 0.202 2.00 × 100 4.30 × 10−1 0.2021 -8.01E-04 4.34E-01 4.63E-01 4.53E-01 4.38E-01 4.27E-01 4.23E-01 4.24E-01 0.0E+00 1.0E-01 2.0E-01 3.0E-01 4.0E-01 5.0E0 0.0E+00 1.0E-01 2.0E-01 3.0E-01 4.0E-01 5.0E-01 efficiency thickness (μm) Figure 6. Schematic variation of efficiency with perovskite thickness. 1.92E-01 1.97E-01 1.99E-01 2.00E-01 1.0E-01 2.0E-01 3.0E-01 4.0E-01 5.0E-01 1.9E-01 1.9E-01 1.9E-01 2.0E-01 2.0E-01 2.0E-01 Voc (V)) thickness (μm) Figure 7. Variation of Voc with perovskite thickness. 4.2. Effect of Defect Density A change in defect density occurred at 10(e) cm3. It was determined that the Jsc saturates at a fault density of 109 cm3 and that below this threshold, the parameters fluctuate relatively minimally. Table 4 illustrates the results collected. As seen in Figures 8 and 9, defect number has a negligible impact on solar cell properties. The energy-level diagram of the corresponding structures using C60/LMNO/Cu2O and TiO2/LMNO/CuI is shown in Figures 10 and 11, respectively. Figure 7. Variation of Voc with perovskite thickness. 4.2. Effect of Defect Density A change in defect density occurred at 10(e) cm 3 . It was determined that the Jsc saturates at a fault density of 10 9 cm 3 and that below this threshold, the parameters fluctuate