Advanced Theory and Simulations最新文献_第10页

Coupled Electrochemical-Thermal-Mechanical Modeling and Simulation of Multi-Scale Heterogeneous Lithium-Ion Batteries 多尺度非均质锂离子电池的电化学-热-力学耦合建模与仿真

IF 3.3 4区工程技术

Advanced Theory and Simulations Pub Date : 2025-06-19 DOI: 10.1002/adts.202500250

Haoran Wang, Peichao Li, Keyong Wang, Hengyun Zhang

{"title":"Coupled Electrochemical-Thermal-Mechanical Modeling and Simulation of Multi-Scale Heterogeneous Lithium-Ion Batteries","authors":"Haoran Wang, Peichao Li, Keyong Wang, Hengyun Zhang","doi":"10.1002/adts.202500250","DOIUrl":"https://doi.org/10.1002/adts.202500250","url":null,"abstract":"In this study, a multi-scale heterogeneous electrochemical-thermo-mechanical coupling model (MHETM) is proposed. A two-dimensional heterogeneous gradient porosity electrode model (U1, G2, and G3) and a 3D macroscopic cell model are combined to realize a multi-scale coupled multi-physics field simulation of lithium iron phosphate (LFP) battery from microscopic particles to macroscopic cells. The MHETM model has higher accuracy and can more accurately describe the lithium ion transport process inside the active particles. The results show that the gradient porosity design optimizes the lithium ion diffusion path and improves the diffusion rate and end-of-discharge concentration. Meanwhile, the maximum stress and displacement of the G3 model are significantly lower than those of the U1 model, respectively. In addition, the thermal-mechanical coupling analysis revealed the negative correlation between thermal stress and thermal expansion. The introduction of the macro-thermal model further facilitates the lithium ion transport, resulting in an increase in the concentration maxima of both the U1 and G3 models, with a more significant increase in the G3 model. The MHETM model provides an effective tool for an in-depth understanding of the complex multi-physical field coupling mechanism inside the lithium-ion batteries.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"5 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-06-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144320389","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}

引用次数: 0

Thermo-Mechanical Crack Growth Investigation in Foam Core Graphite Epoxy Laminated Sandwich Structure Using Phase Field Method 用相场法研究泡沫芯石墨环氧层合夹层结构的热机械裂纹扩展

IF 3.3 4区工程技术

Advanced Theory and Simulations Pub Date : 2025-06-18 DOI: 10.1002/adts.202500679

Manish Singh Rajput, Raj Kiran, Himanshu Pathak

{"title":"Thermo-Mechanical Crack Growth Investigation in Foam Core Graphite Epoxy Laminated Sandwich Structure Using Phase Field Method","authors":"Manish Singh Rajput, Raj Kiran, Himanshu Pathak","doi":"10.1002/adts.202500679","DOIUrl":"https://doi.org/10.1002/adts.202500679","url":null,"abstract":"Foam core sandwich composite structures have wide structural applications in aerospace; they are subjected to thermo-mechanical loading environments during their service life. Therefore, it is necessary to predict the fracture behavior of these composite structures accurately. In this work, a computational framework based on the well-proven, computationally efficient hybrid PFM associated with an orthogonal decomposition scheme is presented and implemented to predict the thermo-mechanical crack growth phenomena in an orthotropic multi-material layered system (foam core graphite epoxy laminated composite sandwich structure) under the combined effect of mechanical loading and thermal environment (heating or cooling). The thermo-mechanical fracture response of the laminated composite sandwich structure (LCSS) is analyzed for crack initiation, crack growth, and load-bearing capacity. Both the crack intersection and crack merging phenomena are captured during the failure of LCSS under thermal cooling and thermal heating, accompanied by mechanical load. The performance of the LCSS is analyzed by comparing the structural load capacity, crack nucleation threshold, and fracture energy of the structure in multiple numerical cases. The presented methodology, based on a hybrid phase field method and orthogonal strain decomposition scheme, is validated for structural problems from existing literature under the thermo-mechanical loading and further extended to LCSS structure cases.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"16 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-06-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144320386","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}

引用次数: 0

Optimization of Fully Inorganic Pb‐Sn Gradient Perovskite Solar Cells Using Solar Cell Capacitance Simulator 利用太阳能电池电容模拟器优化全无机Pb - Sn梯度钙钛矿太阳能电池

IF 3.3 4区工程技术

Advanced Theory and Simulations Pub Date : 2025-06-18 DOI: 10.1002/adts.202500068

Wei Luo, Xin Guo, Dawei Yun, Jian Han

{"title":"Optimization of Fully Inorganic Pb‐Sn Gradient Perovskite Solar Cells Using Solar Cell Capacitance Simulator","authors":"Wei Luo, Xin Guo, Dawei Yun, Jian Han","doi":"10.1002/adts.202500068","DOIUrl":"https://doi.org/10.1002/adts.202500068","url":null,"abstract":"Fully inorganic Pb‐Sn perovskite solar cells exhibit excellent photovoltaic conversion efficiency and stability, positioning them as strong competitors to conventional organic–inorganic hybrid perovskite solar cells. By introducing a gradient distribution of Pb and Sn in the perovskite absorber layer, the energy band structure can be optimized and a built‐in electric field can be created within the absorber layer, affecting carrier transport and separation. In this paper, a new structural perovskite solar cell model of F‐doped Tin Oxide/hole transport layer/all inorganic Pb‐Sn gradient perovskite/electron transport layer/MoS2/Ag is proposed, and the structure is optimized and simulated by Solar Cell Capacitance Simulator. First the effects of gradient distribution, doping density, and defect density of the absorber layer are analyzed on the device, and then introduced the 2D material MoS2 as the interface layer. The device performance can be improved by tuning the energy band structure when inserting a 10 nm MoS2 layer, and an energy conversion efficiency of 21.06% is obtained. Finally, the effects of interface defects and different transmission layer materials on the device are considered, and the final optimized device performance parameters are VOC = 0.75V, JSC = 32.1 mA cm−2, FF = 75.05%, PCE = 17.94%.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"39 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-06-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144319493","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}

引用次数: 0

Design and Optimization of Inverted Perovskite Solar Cells incorporating Metal Oxide‐based Transparent Conductor 金属氧化物基透明导体倒置钙钛矿太阳能电池的设计与优化

IF 3.3 4区工程技术

Advanced Theory and Simulations Pub Date : 2025-06-17 DOI: 10.1002/adts.202500179

Ashish Malik, Sonia Rani, Satyabrata Guruprasad, Pilik Basumatary, Dhriti Sundar Ghosh

{"title":"Design and Optimization of Inverted Perovskite Solar Cells incorporating Metal Oxide‐based Transparent Conductor","authors":"Ashish Malik, Sonia Rani, Satyabrata Guruprasad, Pilik Basumatary, Dhriti Sundar Ghosh","doi":"10.1002/adts.202500179","DOIUrl":"https://doi.org/10.1002/adts.202500179","url":null,"abstract":"Inverted perovskite solar cells (I‐PvSCs) utilizing inexpensive and stable inorganic metal oxide‐based hole transporting layers can reach higher power conversion efficiencies with low hysteresis. In this study, an oxide‐metal‐oxide (OMO) stack is proposed as a transparent conductor (TC) for I‐PvSCs with the overcoat oxide material chosen in such a way that it also acts as a hole transport material (HTL) for the device. The proposed OMO acts as both TC and HTL for the I‐PvSCs device. Using optical simulations based on the transfer matrix method, the OMO stack for maximum average visible transmittance (AVT) and short‐circuit current density (JSC) is optimized. Four different OMO combinations are investigated, with NiO as a fixed overcoat oxide layer due to its hole‐transporting properties. When simulated with a simultaneous variation of up to four different layers, the ZnO/Ag/NiO stack produces the highest AVT (90.24%), while TiO2/Ag/NiO incorporated device attained a best JSC of 23 mAcm⁻2. A detailed optical study has been conducted to understand the results, including wavelength‐dependent field distribution within the stack. This study presents optimized OMO designs that can effectively substitute ITO in inverted perovskite solar cells.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"25 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-06-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144311567","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}

引用次数: 0

Structural Phase Transitions in Layered Perovskite CsFeF4${rm CsFeF}_{4}$ and Weak Polar Response in CsFeF4${rm CsFeF}_{4}$/RbFeF4${rm RbFeF}_{4}$ Superlattice 层状钙钛矿CsFeF4${rm CsFeF}_{4}$的结构相变及CsFeF4${rm CsFeF}_{4}$/RbFeF4${rm RbFeF}_{4}$超晶格中的弱极性响应

IF 3.3 4区工程技术

Advanced Theory and Simulations Pub Date : 2025-06-17 DOI: 10.1002/adts.202500671

Subhajit Sau, Harold Paredes‐Gutierrez, Andrés Camilo Garcia‐Castro, Ganapathy Vaitheeswaran, Kanchana Venkatakrishnan

{"title":"Structural Phase Transitions in Layered Perovskite CsFeF4${rm CsFeF}_{4}$ and Weak Polar Response in CsFeF4${rm CsFeF}_{4}$/RbFeF4${rm RbFeF}_{4}$ Superlattice","authors":"Subhajit Sau, Harold Paredes‐Gutierrez, Andrés Camilo Garcia‐Castro, Ganapathy Vaitheeswaran, Kanchana Venkatakrishnan","doi":"10.1002/adts.202500671","DOIUrl":"https://doi.org/10.1002/adts.202500671","url":null,"abstract":"In the search for novel magnetically and ferroelectrically active compounds, layered materials have served as an ideal playground for understanding and engineering such properties. Within this type of compounds, the fluoride‐based Dion‐Jacobson (DJ) family ( = 1) are poorly explored and several issues related to the group‐to‐subgroup phase transitions remain unclear. Here, the symmetry‐allowed structural instabilities of , as a prototype among this magnetically active family of compounds, are examined and highlighted. Based on soft modes present at the high‐symmetry ‐points of the Brillouin zone, the sequence of allowed structural phase transition is re‐examine using group theory analysis and first‐principles calculations within the density‐functional theory framework. The physical reasons behind the appearance of in‐phase octahedral rotations over the out‐of‐phase ones are also described. Although this member of the DJ family has not shown any polar structure in its subsequent transitions, which are generally present when 1, the [001] (/( superlattice as a potential route is investigated to engineer polarization. The results show that the competing low‐energy phases may disrupt the polarization; nevertheless, it is showed that the appearance of weak polar displacements is symmetry‐allowed.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"43 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-06-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144311565","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}

引用次数: 0

Effect of Co and Mn Doping on the Electronic and Magnetic Properties of XC₂ (X = Hf, Zr) MXene Monolayers: A First‐Principles Study Co和Mn掺杂对XC₂（X = Hf, Zr） MXene单层材料电子和磁性能影响的第一性原理研究

IF 3.3 4区工程技术

Advanced Theory and Simulations Pub Date : 2025-06-14 DOI: 10.1002/adts.202500145

Emre Bölen, Meryem Derya Alyörük

{"title":"Effect of Co and Mn Doping on the Electronic and Magnetic Properties of XC₂ (X = Hf, Zr) MXene Monolayers: A First‐Principles Study","authors":"Emre Bölen, Meryem Derya Alyörük","doi":"10.1002/adts.202500145","DOIUrl":"https://doi.org/10.1002/adts.202500145","url":null,"abstract":"MXenes, particularly Hf₂C and Zr₂C monolayers, exhibit exceptional electronic and magnetic properties, making them promising candidates for advanced applications. In this study, the effects of Co and Mn doping on Hf₂C and Zr₂C are investigated using first‐principles calculations. The revPBE exchange‐correlation functional is identified as yielding the lowest energy configurations. Molecular dynamics simulations confirm the structural stability of the doped systems, with no signs of phase transitions or instabilities. Doping significantly alters the electronic band structures and magnetic properties. Co doped Hf₂C displays a bandgap, making it suitable for infrared detectors and low‐temperature sensor applications, while Mn doping lead to a significant enhancement of the net magnetic moments relative to the pure monolayers. Applying an external electric field results in significant changes in the magnetic moment, particularly in Co doped Hf₂C and Zr₂C monolayers, highlighting their strong sensitivity to electric‐field‐induced perturbations and suggesting potential utility in orbitronic applications. These findings highlight the versatility of doped MXene monolayers, paving the way for their use in spintronic devices, detectors, and sensors.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"1 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-06-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144289790","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}

引用次数: 0

Performance Analysis of SPR Sensor Based on Tin Di-selenide, Silicon and Lead Titanate for Malaria Detection 基于二硒化锡、硅和钛酸铅的SPR疟疾检测传感器性能分析

IF 3.3 4区工程技术

Advanced Theory and Simulations Pub Date : 2025-06-13 DOI: 10.1002/adts.202500108

Shivangani, Anupam Sahu, Dharmendra Kumar, Tanya Tripathi, Sudhanshu Verma, Sudakar Singh Chauhan, Rohit Kumar Tiwari, Sushil Kumar Saroj, Santosh Kumar

{"title":"Performance Analysis of SPR Sensor Based on Tin Di-selenide, Silicon and Lead Titanate for Malaria Detection","authors":"Shivangani, Anupam Sahu, Dharmendra Kumar, Tanya Tripathi, Sudhanshu Verma, Sudakar Singh Chauhan, Rohit Kumar Tiwari, Sushil Kumar Saroj, Santosh Kumar","doi":"10.1002/adts.202500108","DOIUrl":"https://doi.org/10.1002/adts.202500108","url":null,"abstract":"This paper introduces the design of a high-performance Surface Plasmon Resonance (SPR) sensor using a SnSe2/Si/PbTiO3 heterostructure for detecting malaria, targeting the different stages of the plasmodium parasite lifecycle. The Tin di-selenide (SnSe2) with high refractive index (RI) and excellent absorption property in visible and infrared regions allows efficient interaction with the evanescent field, thereby increasing sensitivity for small RI changes near the surface. The strategic integration of lead titanate (PbTiO3), known for its high RI and tunable bandgap, with SnSe2 and Silicon (Si) layers, the proposed sensor design (FK51A-prism/Ag/SnSe2/Si/PbTiO3/Sensing-Medium) significantly improves sensitivity to 390.41°/RIU for the ring stage of malaria. The Kretschmann configuration, in conjunction with the Transfer Matrix Method (TMM) and angular interrogation, has been utilized to optimize the performance of the proposed SPR sensor. The proposed design achieves an optimal Quality Factor (QF) of 130.92 RIU⁻¹, enabling the detection of small changes in RI. With a Detection Accuracy (DA) of 0.33 deg−1 for the ring stage, the proposed SPR sensor demonstrates its potential for early and accurate malaria diagnosis. Also, the enhanced DA and QF in later stages (trophozoite and schizont stages) offers broad detection range of the proposed SPR design. The design offers a promising application across different biomedical applications.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"624 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-06-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144320388","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}

引用次数: 0

Guesstimation of Molecular Ensemble Electrostatics Properties Through SCERPA‐DFT Calculation: Molecular Field‐Coupled Nanocomputing as a Case Study 通过SCERPA - DFT计算推测分子系综静电特性：分子场耦合纳米计算为例研究

IF 3.3 4区工程技术

Advanced Theory and Simulations Pub Date : 2025-06-13 DOI: 10.1002/adts.202500812

Yuri Ardesi, Fabrizio Mo, Marco Vacca, Gianluca Piccinini, Mariagrazia Graziano

{"title":"Guesstimation of Molecular Ensemble Electrostatics Properties Through SCERPA‐DFT Calculation: Molecular Field‐Coupled Nanocomputing as a Case Study","authors":"Yuri Ardesi, Fabrizio Mo, Marco Vacca, Gianluca Piccinini, Mariagrazia Graziano","doi":"10.1002/adts.202500812","DOIUrl":"https://doi.org/10.1002/adts.202500812","url":null,"abstract":"In the field of electronics, molecular technologies provide promising opportunities for innovators and scientists to advance technological progress. At the molecular scale, the simulation of ensembles becomes fundamental to advancing the fabrication, design, and prototyping of new technologies. This work proposes a framework leveraging the SCERPA tool and DFT calculation to efficiently evaluate the electronic properties of molecular ensembles. The Molecular Field‐Coupled Nanocomputing (MolFCN) is considered as a case study to validate ab initio‐comparable precision resulting from the SCERPA calculation on charge‐constrained multi‐molecule systems. In addition, it is demonstrated that the SCERPA results can be used as a nonrelativistic initial guess of DFT calculation, eventually reducing the ab initio computation time by 86 %. Finally, a periodic molecular FCN system is proposed, named SelfPolarizer. The proposed framework is employed to demonstrate that the ensemble naturally encodes QCA‐like digital information, providing the first simulated proof of concept for MolFCN technology obtained with DFT precision.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"32 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-06-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144288198","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}

引用次数: 0

Computational Design and Assessment of Bi‐Heterocyclic Donepezil Derivatives as Enhanced Acetylcholinesterase Inhibitors 双杂环多奈哌齐衍生物作为增强乙酰胆碱酯酶抑制剂的计算设计和评估

IF 3.3 4区工程技术

Advanced Theory and Simulations Pub Date : 2025-06-10 DOI: 10.1002/adts.202500715

Sunandini Swain, Anik Sen, Atanu K. Metya

{"title":"Computational Design and Assessment of Bi‐Heterocyclic Donepezil Derivatives as Enhanced Acetylcholinesterase Inhibitors","authors":"Sunandini Swain, Anik Sen, Atanu K. Metya","doi":"10.1002/adts.202500715","DOIUrl":"https://doi.org/10.1002/adts.202500715","url":null,"abstract":"Alzheimer's Disease (AD), a prevalent neurodegenerative disorder, is characterized by cognitive decline and neuronal death. Acetylcholinesterase (AChE) remains a primary therapeutic target, with donepezil as a widely used drug. However, its limited efficacy prompts the search for improved derivatives. This raises a key question: Can structural modifications to donepezil lead to analogues with improved therapeutic potential against AD? In this study, novel donepezil analogues are designed by replacing its indanone moiety with bi‐heterocyclic scaffolds to enhance binding affinity, pharmacokinetic properties, and anti‐AD activity. Molecular docking is used to identify compounds with favorable AChE interactions, followed by pharmacokinetic profiling for drug‐likeness and blood–brain barrier permeability. Molecular dynamics simulations further evaluate binding stability and free energy. Among the designed compounds, AS3 (indole‐based), AS4 (benzofuran‐based), and AS8 (coumarin‐based) showed enhanced AChE affinity and stable interactions compared to donepezil. AS4 exhibited the highest binding affinity, while AS8 demonstrated superior reactivity and chemical stability. Additionally, a new compound is designed by modifying both the indanone and piperidine moieties and introducing fluorine functionalization on the benzyl group. This compound demonstrated significantly improved binding affinity toward AChE, highlighting a promising new scaffold for further development.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"252 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-06-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144252063","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}

引用次数: 0

Modelling Insights of Sb2(S,Se)3 Solar Cells Using Triazatruxene Hole Transport Layers 基于三氮卓昔烯空穴传输层的Sb2(S,Se)3太阳能电池模型研究

IF 3.3 4区工程技术

Advanced Theory and Simulations Pub Date : 2025-06-09 DOI: 10.1002/adts.202500487

Valentina Sneha George, Aruna‐Devi Rasu Chettiar, Saravanan Rajendran, Hichem Bencherif, P. Sasikumar, Latha Marasamy

{"title":"Modelling Insights of Sb2(S,Se)3 Solar Cells Using Triazatruxene Hole Transport Layers","authors":"Valentina Sneha George, Aruna‐Devi Rasu Chettiar, Saravanan Rajendran, Hichem Bencherif, P. Sasikumar, Latha Marasamy","doi":"10.1002/adts.202500487","DOIUrl":"https://doi.org/10.1002/adts.202500487","url":null,"abstract":"Sb2(S,Se)3 is a promising thin‐film solar absorber with a tunable bandgap (1.3–1.7 eV) and earth‐abundant composition, yet its maximum reported efficiency (10.75%) in FTO/CdS/Sb2(S,Se)3/Spiro‐OMeTAD/Au remains below the Shockley‐Queisser limit. Moreover, the high cost of Spiro‐OMeTAD as an HTL limits commercialization. Herein cost‐effective triazatruxene‐based HTLs (CI‐B2, CI‐B3, TAT‐H, TAT‐TY1, TAT‐TY2) are introduced for the first time in Sb2(S,Se)3 solar cells and optimize device performance using SCAPS‐1D. After replicating the experimental efficiency, optimization of HTL, ETL, and absorber parameters results in VOC (≈1 V), JSC >30 mA cm−2), and FF (72–74%). Overall, efficiencies of 22.97%, 23.09%, 22.47%, 21.08%, 23.24%, and 23.11% are achieved for Spiro‐OMeTAD, CI‐B2, CI‐B3, TAT‐H, TAT‐TY1, and TAT‐TY2, respectively, owing to the reduced VOC loss (≈0.4 V), enhanced QE (>70%), reduced recombination (by a factor of 3 × 1018 cm−3s−1), and stronger electric fields, positioning triazatruxene‐based HTLs as a cost‐effective alternative to Spiro‐OMeTAD, significantly boosting Sb2(S,Se)3 solar cell performance.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"62 1 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-06-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144237742","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}

引用次数: 0