Advanced Theory and Simulations最新文献_第4页

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

Issue Information (Adv. Theory Simul. 6/2025) 发布信息（Adv. Theory Simul. 6/2025）

IF 2.9 4区工程技术

Advanced Theory and Simulations Pub Date : 2025-06-09 DOI: 10.1002/adts.202570012

引用次数: 0

Analytical Description of Nanowires: Morphing Wurtzite Structure Cross Sections to Match Arbitrary Convex Shapes (Adv. Theory Simul. 6/2025) 纳米线的解析描述：变形纤锌矿结构截面以匹配任意凸形状（ad . Theory Simul. 6/2025）

IF 2.9 4区工程技术

Advanced Theory and Simulations Pub Date : 2025-06-09 DOI: 10.1002/adts.202570011

Dirk König, Sean C. Smith

引用次数: 0

Role of the Setae in an Ectoparasitic Seal Louse in Reducing Surface Drag: Numerical Modeling Approach 外寄生海豹虱体毛在减少表面阻力中的作用：数值模拟方法

IF 3.3 4区工程技术

Advanced Theory and Simulations Pub Date : 2025-06-08 DOI: 10.1002/adts.202500429

Anika Preuss, Stanislav N. Gorb, Alexander Kovalev, Alexander E. Filippov

{"title":"Role of the Setae in an Ectoparasitic Seal Louse in Reducing Surface Drag: Numerical Modeling Approach","authors":"Anika Preuss, Stanislav N. Gorb, Alexander Kovalev, Alexander E. Filippov","doi":"10.1002/adts.202500429","DOIUrl":"https://doi.org/10.1002/adts.202500429","url":null,"abstract":"Echinophthirius horridus, an ectoparasitic seal louse adapted for living on diving wildlife in the marine environment, exhibits unique cuticular morphology with dense body coverage of characteristically-shaped setae. This study investigates their potential role in reducing drag during the host's diving activities. Scanning electron microscopy (SEM) and confocal laser scanning microscopy (CLSM) examines E. horridus setae morphology, revealing stair-like elevations and gradual sclerotization increase from base to tip. Numerical simulations using movable cellular automata (MCA) demonstrate that optimal inclination of surface protrusions leads to vortex formation, potentially reducing friction and energy losses. Vertical protrusions cause stronger flow perturbations and higher energy dissipation compared to natural inclination. Over time, as flow self-organizes, total power losses decrease, suggesting natural selection optimized surface structure inclination and spacing to minimize friction and energy losses. Comparisons with shark scales reveal morphological similarities but different drag reduction mechanisms, with seal louse setae utilizing a “ball-bearing” effect and shark scales relying on a “riblet effect.” This study provides insights into surface topography's influence on fluid dynamics at small scales, with potential applications in understanding biological surfaces and designing reduced surface drag artificial surfaces.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"1 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-06-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144237982","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