{"title":"Synergistic Enhancement of Carrier Dynamics in Eco-Friendly Perovskite Solar Cells through Fluorinated Iodide Additive-Induced Crystallographic and Interface Modifications","authors":"Utpal Kumar, Poonam Subudhi, Deepak Punetha","doi":"10.1002/adts.202401268","DOIUrl":"https://doi.org/10.1002/adts.202401268","url":null,"abstract":"This study explores advancements in tin (Sn)-based perovskite solar cells (PSCs), which face challenges compared to lead-based PSCs due to rapid crystallization kinetics and high defect densities in Sn perovskite films. To address these limitations, a synergistic strategy involving benzylamine and fluorine incorporation is employed to enhance device performance. Perovskite materials such as fluorobenzylammonium iodide (FBZAI), 2-fluorophenylethylammonium iodide (2-FPEAI), and 4-fluorooctylammonium iodide (FOEI) engineered formamidinium tin iodide (FASnI<sub>3</sub>) are evaluated. Key photovoltaic parameters, including fill factor (FF), open-circuit voltage (Voc), short-circuit current density (Jsc), and power conversion efficiency (PCE), are analyzed. Comprehensive investigations examine the impact of absorber layer thickness, defect density, bandgap tuning, temperature, and doping concentration. The 2-FPEAI-based device with spiro-OMeTAD (2,2′,7,7′-tetrakis(N,N-di-p-methoxyphenylamino)-9,9'-spirobifluorene)/2-FPEAI/C60 additives achieved a PCE of 14.65%, FF of 60.19%, Jsc of 24.325 mA/cm<sup>2</sup>, and Voc of 1.0005 V. FOEI-based devices with CuI (copper iodide)/FOEI/C60 delivered a PCE of 18.51%, FF of 75.33%, Jsc of 27.31 mA/cm<sup>2</sup>, and Voc of 0.899 V, while FBZAI devices showed a PCE of 16.13%, FF of 66.28%, Jsc of 26.47 mA/cm<sup>2</sup>, and Voc of 0.8925 V. These findings highlight the potential of lead-free PSCs for sustainable, high-performance photovoltaic applications.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"15 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-02-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143371607","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Role of Noise in the Fairen–Velarde Model of Bacterial Respiration","authors":"Soumyadeep Kundu, Muktish Acharyya","doi":"10.1002/adts.202401143","DOIUrl":"https://doi.org/10.1002/adts.202401143","url":null,"abstract":"Bacterial respiration, a fundamental biological process, plays a crucial role in ecological systems. The Fairen–Velarde model provides a theoretical framework to study the interplay between oxygen and nutrient concentrations in bacterial populations, representing a system of coupled nonlinear differential equations. In this work, how the introduction of noise affects the stability and behavior of bacterial respiration is investigated. Biological systems are inherently stochastic, with noise arising from environmental fluctuations and molecular-level randomness. Through numerical simulations, how random fluctuations in oxygen and nutrient concentrations influence the system's stability is analyzed, particularly, the transition between limit cycles and fixed points. These results demonstrate that noise can induce a reduction in time scales, pushing the system toward a domain of fixed points, which contrasts with the noiseless case where the system exhibits a stable limit cycle. By employing statistical analysis across varying noise intensities, the likelihood of reaching the fixed domain is quantified and the area of this domain is examined under different noise conditions. These insights contribute to the broader understanding of how stochastic factors affect bacterial population dynamics, offering implications for microbial ecology and the management of bacterial processes in natural and engineered environments.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"26 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-02-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143258689","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Theoretical Revelation of Cu3BiS3-Based Thin Film PV Cell Exerting Various Carrier Transport Layers","authors":"Sangita Rani Basu, Md. Islahur Rahman Ebon, Bipanko Kumar Mondal, Jaker Hossain","doi":"10.1002/adts.202401028","DOIUrl":"https://doi.org/10.1002/adts.202401028","url":null,"abstract":"Recently, Cu<sub>3</sub>BiS<sub>3</sub> compound has exhibited great potential as a material for the absorber layer in solar cell applications owing to its favorable bandgap of 1.24 eV, abundance, high absorption coefficient, and capacity for cost-effective production. This study demonstrates the detailed simulation of various kinds of Cu<sub>3</sub>BiS<sub>3</sub> heterostructured solar devices using SCAPS 1D software. The CdS, In<sub>2</sub>S<sub>3</sub>, Zn(O,S), and ZnSe compounds are employed as electron transport layers (ETLs) in conjunction with Cu<sub>3</sub>BiS<sub>3</sub> to determine the optimal condition. The n-ZnSe/p-Cu<sub>3</sub>BiS<sub>3</sub> structure outperforms CdS, In<sub>2</sub>S<sub>3</sub>, and Zn(O,S) ETLs by providing a short circuit current (J<sub>SC</sub>) of 31.38 mA cm<sup>−2</sup>, an open circuit voltage (<i>V</i><sub>OC</sub>) of 0.80 V, an 81.49% fill factor (FF), and a power conversion efficiency (PCE) of 20.45%. Adding different back surface field (BSF) layers, such as AlSb, BaSi<sub>2</sub>, CGS, and PEDOT:PSS, on the other hand, makes <i>J</i><sub>SC</sub>, <i>V</i><sub>OC</sub>, and FF much higher, which eventually improves PCE. Use of AlSb, CGS, BaSi<sub>2</sub>, and PEDOT:PSS as BSF layers raises the <i>V</i><sub>OC</sub> in the range of 0.92 to 0.96 V. The presence of each BSF layer boosts the current by ≈5 mA cm<sup>−2</sup>. Finally, the PCE of Cu<sub>3</sub>BiS<sub>3</sub> devices rise to ≈29.25% for AlSb, CGS, and PEDOT:PSS BSFs, and 28.69% for BaSi<sub>2</sub> BSF.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"8 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-02-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143124342","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Decoding the High Efficiency of Cs₂SnI₆ Perovskite Solar Cells: A Comprehensive Study Through First-Principles Calculations and SCAPS Modeling","authors":"Anshul, Manasvi Raj, Aditya Kushwaha, Neeraj Goel","doi":"10.1002/adts.202401283","DOIUrl":"https://doi.org/10.1002/adts.202401283","url":null,"abstract":"Cs₂SnI₆ has emerged as a stable and environmentally friendly replacement for lead (Pb)-based perovskite solar cells (PSCs) due to its air stability, attributed to the Sn⁴⁺ oxidation state, and non-toxic composition (lead-free). A key benefit of using Cs₂SnI₆ as an absorber layer is that it enables the elimination of hole transport layers (HTLs) in some device architectures; however, PSCs with HTLs generally outperform those without HTL. Here, the structural, electronic, and optical properties of Cs₂SnI₆ are investigated using first-principles calculations, and photovoltaic effects by using SCAPS-1D simulation software. Nine different device configurations have been investigated by combining three electron transport layers (ETLs) with three HTLs to optimize device performance. The impact of HTL thickness, ETL thickness, absorber layer thickness, and operating temperature are studied on the solar cell's efficiency. The optimized PSC demonstrates a fill factor (FF) of 84.683%, a power conversion efficiency (PCE) of 24.0%, the short circuit current density J<sub>SC</sub> of 28.433 mA cm<sup>−2</sup>, the open circuit voltage V<sub>OC</sub> of 0.998 V, and a quantum efficiency of 99.866%, with optimal operating conditions at 300 K.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"14 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-02-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143083532","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Behavior Identification of Silicone-Ethanol Soft Actuator Based on Statistical Analysis","authors":"Hojat Zamyad, Samaneh Sahebian, Javad Safaie","doi":"10.1002/adts.202401388","DOIUrl":"https://doi.org/10.1002/adts.202401388","url":null,"abstract":"Silicone-ethanol actuator is a new type of artificial muscle that expands and contracts based on the switching of the ethanol phase between liquid and gas states within the elastomeric matrix. However, there is a lack of accurate ranking of the parameters that affect its performance. This research uses cutting-edge statistical and qualitative methods to rank the behavioral characteristics of this actuator. In this research, the effect of the power intensity on the performance and structural changes of the silicone-ethanol actuator is investigated, for the first time. It is found that the use of more intense power increased the response speed of the actuator, but also intensifies its structural damage. Also, the results show that energy and temperature are the most crucial variables in predicting the dynamic behavior of the silicone-ethanol actuator while ethanol content and applied power are the most important functional characteristics in the long term. It is hoped that this scientific approach will be leveraged to distinguish real from dummy behavioral indices of the other newfound smart materials, where there is no complete knowledge of their governing physical and chemical equations.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"36 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-01-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143056268","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Integrative Enhancement of Energy‐Level Alignment and Defect Passivation for High‐Performance Lead‐Free Perovskite Solar Cells","authors":"Tingxue Zhou, Xin Huang, Ruijia Yao, Diao Zhang, Wei Liu, Xing'ao Li","doi":"10.1002/adts.202401064","DOIUrl":"https://doi.org/10.1002/adts.202401064","url":null,"abstract":"CsGeI<jats:sub>2</jats:sub>Br‐based perovskites with a favorable bandgap and high absorption coefficient, show great promise as candidates for efficient lead‐free perovskite solar cells (PSCs). However, the significant defect recombination and energy alignment mismatch at the perovskite‐transport layer interface limit both the device's performance and long‐term stability. To overcome these challenges, the photovoltaic potential of the device is unlocked by optimizing the optical and electronic parameters through a rigorous numerical simulation, including the transport layer materials, doping density, bulk/interface defect density, and carrier mobility. As a result, the optimized device achieved a champion power conversion efficiency of 28.00%. To further elucidate the inherent physical behavior, the activator energy of carrier recombination, along with the conduction and valence band offsets, are also investigated. Additionally, different types of device structures, including p‐i‐n and HTL‐free structures, are briefly examined. Finally, a detailed roadmap for enhancing the efficiency of the device is proposed, offering valuable insights for improving inorganic lead‐free CsGeI<jats:sub>2</jats:sub>Br perovskite solar cells in optoelectronic applications.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"52 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-01-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143056312","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Numerical Analysis of Magnetohydrodynamics Mixed Convection and Entropy Generation in a Double Lid-Driven Cavity Using Ternary Hybrid Nanofluids","authors":"Basma Souayeh","doi":"10.1002/adts.202401357","DOIUrl":"https://doi.org/10.1002/adts.202401357","url":null,"abstract":"The present study numerically investigates the effects of a magnetic field on mixed convection flow and entropy generation within a double lid-driven square cavity filled with a hybrid nanofluid. The flow is induced by two isothermally heated semi-circles located on the bottom and left walls of the cavity. The cavity is filled with a ternary composition of hybrid nanofluid (aluminum oxide/silver/copper oxide-water) and is exposed to a uniform magnetic field. The velocity ratio of the moving lids and the radius ratio of the semi-circles are key parameters in the analysis. The study employs the finite volume method and full multigrid acceleration to solve the coupled continuity, momentum, energy, and entropy generation equations, along with the relevant boundary conditions. Key dimensionless parameters considered include the Hartmann number (0 ≤ Ha ≤ 100), Richardson number (0.01 ≤ Ri ≤ 1), hybrid nanofluid volume fraction (3% ≤ <i>ϕ</i> ≤ 12%), internal semi-circle radius ratio (<i>β</i> = 0.5 and 1), and velocity ratio (−2 ≤ <i>λ</i> ≤ 2). Results revealed that the optimal heat transfer is achieved for Ri = 0.04, Ha = 100, <i>ϕ</i> = 0%, <i>β</i> = 1, and <i>λ</i> = 0.5 with 63% enhancement. Moreover, the maximum entropy generation rates are obtained for the same parameters with a rate of 47%, reflecting the complex balance of enhanced heat transfer and associated irreversibility's. Results reveal also that heat transfer and entropy generation are a decreasing function of Hartmann number implying a suppress of fluid motion due to the Lorentz force. This study provides a valuable resource and parametric analysis for researchers and engineers, aiding in the design and optimization of thermal management systems for various industrial applications, including heat exchangers, nuclear reactors, and energy systems.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"2 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-01-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143050845","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Molecular Dynamics Study of Fretting Wear Characteristics of Silicon Nitride Bearings","authors":"Qi Zheng, Jian Liu, Hui Yang, Tao Chen, Weiwen Hu, Nanxing Wu","doi":"10.1002/adts.202401119","DOIUrl":"https://doi.org/10.1002/adts.202401119","url":null,"abstract":"To study fretting wear characteristics of silicon nitride bearing. Atomic model of surface fretting wear of silicon nitride bearing is constructed by molecular dynamics method and deep learning self-fitting potential function. First principles are used to match silicon nitride crystal parameters; Dynamic analysis of fretting wear process of nanoscale silicon nitride bearing is realized. Experiment shows that friction force in the Z direction is a maximum of 3.5 nN. The output potential energy 2.31 × 10<sup>7</sup> eV is 1.63 times that of the <i>y</i>-axis, which is main factor causing the fretting wear. The force perpendicular to the direction of roller and the collar of silicon nitride bearings should be avoided in the process of using or transporting the bearings. Silicon nitride bearing fretting wear process is non-transient elastic stress-strain, along the rolling plane extension, in the roller rolling direction to form a sharp angle shape high strain linear region. Bearing Z direction damage degree increased; Silicon nitride bearing surface layer has 22.47% of the N─Si bond fracture. The study of the fretting wear characteristics of silicon nitride ceramic bearings has a reference value for reducing the surface friction of silicon nitride bearings and improving the life of silicon nitride bearings.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"206 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-01-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143050927","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Crystal Structure Prediction of Cs–Te with Supervised Machine Learning","authors":"Holger-Dietrich Saßnick, Caterina Cocchi","doi":"10.1002/adts.202401344","DOIUrl":"https://doi.org/10.1002/adts.202401344","url":null,"abstract":"Crystal structure prediction methods aim to determine the ground-state crystal structure for a given material. The vast combinatorial space associated with this problem makes conventional methods computationally prohibitive for routine use. To overcome these limitations, a novel approach combining high-throughput density functional theory calculations with machine learning is proposed. It predicts stable crystal structures within binary and ternary systems by systematically evaluating various structural descriptors and machine learning algorithms. The superiority of models based on atomic coordination environments is shown, with transfer-learned graph neural networks emerging as a particularly promising technique. By validating the proposed method on Cs–Te crystals, its ability to generate stable crystal structures is proved, suggesting its potential for advancing established computational schemes.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"74 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-01-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143026602","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}