Advanced Theory and Simulations最新文献_第8页

Design of CsSnBr3/Ga2O3 Hybrid Photodetectors for High UV Selectivity and Bifacial Usage 高紫外选择性和双面使用的CsSnBr3/Ga2O3杂化光电探测器的设计

IF 3.3 4区工程技术

Advanced Theory and Simulations Pub Date : 2025-08-23 DOI: 10.1002/adts.202501163

Tarak Hidouri, Selma Rabhi, Hicham Bencherif, Roberto Fornari

{"title":"Design of CsSnBr3/Ga2O3 Hybrid Photodetectors for High UV Selectivity and Bifacial Usage","authors":"Tarak Hidouri, Selma Rabhi, Hicham Bencherif, Roberto Fornari","doi":"10.1002/adts.202501163","DOIUrl":"https://doi.org/10.1002/adts.202501163","url":null,"abstract":"The operation and characteristics of a novel all‐inorganic hybrid p–n heterojunction, formed by lead‐free perovskite CsSnBr3deposited on Ga2O3, are numerically investigated. Key performance parameters such as current–voltage behavior, quantum efficiency (QE), spectral responsivity (R), detectivity (D*), noise‐equivalent power (NEP), and band alignment are analyzed. Results show a high illumination‐to‐dark current ratio of 10⁷ and a rectification ratio of ≈7.6 × 10⁶ (in dark) and 1.33 × 10⁴ (under illumination) at ±3 V. The CsSnBr3/Ga2O3 photodetector supports bifacial, self‐powered, solar‐blind, and ultraviolet‐visible (UV–Vis) detection modes by adjusting layer thickness and doping concentration. In selective UV mode, it achieves a responsivity of 57.5 mA/W, detectivity of 3.6 × 1010 Jones, and noise‐equivalent power of 9.84 × 10−12 . In the UV–Vis mode, these improve to 161 mA/W, 1 × 1011 Jones, and 3.51 × 10−13 , respectively. The device also shows an effective visible‐light detection upon reversing the illumination direction, indicating potential use in stacked solar cells. This study outlines critical design parameters and optimization strategies, paving the way for future research on stable, lead‐free, all‐inorganic hybrid devices combining perovskites with wide‐bandgap semiconductors.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"13 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-08-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144898312","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

A General Susceptibility‐Based Approach for Uniform Metasurface Scattering 基于磁化率的均匀超表面散射的一般方法

IF 3.3 4区工程技术

Advanced Theory and Simulations Pub Date : 2025-08-20 DOI: 10.1002/adts.202500698

F. S. Cuesta, K. Achouri

{"title":"A General Susceptibility‐Based Approach for Uniform Metasurface Scattering","authors":"F. S. Cuesta, K. Achouri","doi":"10.1002/adts.202500698","DOIUrl":"https://doi.org/10.1002/adts.202500698","url":null,"abstract":"The general approach in metasurface design is to find the unit‐cell properties required to achieve a given functionality. This is usually done by modeling the metasurface as a combination of surface electric and magnetic polarization densities, whose parameters are determined by solving the generalized sheet transition conditions. This is a time‐consuming task, as the so‐called boundary conditions needs to be solved on a case‐by‐case basis, depending on the source polarization, angle of incidence, and intended functionality. Evermore, the task complexity increases as factors such as different media around the metasurface and more than one illumination scenario are taken into account. In this work, a general solution is provided for a uniform metasurface homogenized in terms of susceptibilities. With this model, it is possible to obtain analytical expressions for the specular scattering produced by a metasurface illuminated with arbitrary polarization and angle of incidence. It is expected that the proposed model can ease the analysis and design of metasurfaces, by providing straight‐forward expressions which can be simplified by exploiting unit‐cell geometric symmetries.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"27 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-08-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144898377","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

DFT Analysis of PtTi‐Double‐Doped Gold Clusters Growth: Structural, Electronic, and Magnetic Properties PtTi双掺杂金簇生长的DFT分析：结构、电子和磁性能

IF 3.3 4区工程技术

Advanced Theory and Simulations Pub Date : 2025-08-19 DOI: 10.1002/adts.202501298

Fatma Menacer, Soumaia Djaadi, Ana M. Valencia, Mustapha Lasmi, Sofiane Mahtout, Kamal Eddine Aiadi, Omar Bentouila

{"title":"DFT Analysis of PtTi‐Double‐Doped Gold Clusters Growth: Structural, Electronic, and Magnetic Properties","authors":"Fatma Menacer, Soumaia Djaadi, Ana M. Valencia, Mustapha Lasmi, Sofiane Mahtout, Kamal Eddine Aiadi, Omar Bentouila","doi":"10.1002/adts.202501298","DOIUrl":"https://doi.org/10.1002/adts.202501298","url":null,"abstract":"In this study, the stability, physical properties, and potential applications of gold clusters (Aun) are explored. Using Density Functional Theory (DFT) with Generalized Gradient Approximation (GGA) as implemented in the SIESTA Simulation package, we examined the equilibrium geometry, electronic structure, and magnetic characteristics of TiAun, PtTiAun, Aun+1, and Aun+2 (n = 1–16) clusters. The relative stability of these systems is assessed through binding energies, ligands, second‐order energy differences, and HOMO‐LUMO electronic energy gaps. The findings reveal intriguing variations in the rapid formation of planar, 2D, and 3D structures. Binding energies generally increase with larger cluster sizes, indicating that clusters gain energy as they expand. The theoretical HOMO‐LUMO gaps of the most stable MAun (M = Ti, Pt) clusters typically decrease as the cluster size increases. Vertical electron affinity (VEA), vertical ionization potential (VIP), and chemical hardness (η) suggest that certain MAun clusters exhibit unique properties. Furthermore, substituting Ti and Pt atoms alters the magnetic moments of the pure gold clusters.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"50 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-08-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144898428","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

A Database of Composition‐Processing‐Performance Parameters for over 400 Inorganic‐Polymer Composite Solid‐State Electrolytes 超过400种无机-聚合物复合固态电解质的组成-加工-性能参数数据库

IF 3.3 4区工程技术

Advanced Theory and Simulations Pub Date : 2025-08-18 DOI: 10.1002/adts.202501125

Pengjin Huang, Zhengwei Yang, Yue Liu, Peijun Yu, Bo Liu, Miao Xu, Maxim Avdeev, Siqi Shi

{"title":"A Database of Composition‐Processing‐Performance Parameters for over 400 Inorganic‐Polymer Composite Solid‐State Electrolytes","authors":"Pengjin Huang, Zhengwei Yang, Yue Liu, Peijun Yu, Bo Liu, Miao Xu, Maxim Avdeev, Siqi Shi","doi":"10.1002/adts.202501125","DOIUrl":"https://doi.org/10.1002/adts.202501125","url":null,"abstract":"Inorganic‐polymer composite solid‐state electrolytes (IPCSEs), which combine the advantages of inorganic fillers and polymer matrices, have emerged as promising candidates for all‐solid‐state batteries. However, achieving high ionic conductivity at room‐temperature remains challenging due to interfacial phase effects, percolation‐threshold limitations, and processing‐induced structural defects. Moreover, the fragmentation and heterogeneity of existing literature data complicates systematic optimization, necessitating a unified database for data‐driven discovery. Here, a comprehensive and traceable database is constructed by extracting and consolidating data from peer‐reviewed literature, encompassing material compositions, processing conditions, and electrolyte performance for over 400 IPCSEs. Through Pearson correlation analysis, which quantifies a linear relationship between variables, key factors influencing ionic conductivity are identified, including filler type, content, and morphology. To validate the database's utility, a machine‐learning‐ready dataset is constructed and tassorted predictive models are trained. Experimental results show that the ionic conductivity prediction performance of support vector regression reaches an R2 of 0.90, demonstrating high‐quality of the dataset and the promising utility for design optimization and quantitative assessment of composition‐processing‐performance relationships. This work not only offers a structural database for artificial‐intelligence‐driven electrolyte development but also translates data‐driven insights into practical tools for advancing solid‐state battery materials.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"137 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-08-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144898235","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

Revealing the Impact of Aggregations in the Graph‐Based Molecular Machine Learning: Electrostatic Interaction Versus Pooling Methods 揭示基于图的分子机器学习中聚集的影响：静电相互作用与池化方法

IF 3.3 4区工程技术

Advanced Theory and Simulations Pub Date : 2025-08-13 DOI: 10.1002/adts.202500133

Sanghoon Lee, Hyun Woo Kim

{"title":"Revealing the Impact of Aggregations in the Graph‐Based Molecular Machine Learning: Electrostatic Interaction Versus Pooling Methods","authors":"Sanghoon Lee, Hyun Woo Kim","doi":"10.1002/adts.202500133","DOIUrl":"https://doi.org/10.1002/adts.202500133","url":null,"abstract":"Molecular structures that can be readily represented by graphs comprising constituent atoms (nodes) and their chemical bonds (edges) can also be used as input data for well‐known machine learning (ML) models that process this data, such as graph neural networks (GNNs). GNNs have shown a reasonable performance in the predicting properties of chemical systems. In typical applications of GNNs to chemistry‐related fields, the main objective is to create an optimal molecular representation by aggregating atomic features and pooling features in the graph. In this study, two different approaches are investigated that can possibly generate better molecular representations. First, intermolecular edges are created to predict the photochemical properties of chromophore molecules in the solution. These intermolecular edges are constructed using atomic partial charges, inspired from the fact that electrostatic interaction is the main component of solute‐solvent interaction. In the second approach, the effect of the aggregation and pooling functions is investigated. The results show that intermolecular electrostatic edges based on ground state charges prevent the GNN model from generating more effective molecular representations. On the contrary, the model demonstrated better performance when the averaging and adding operations are employed in a hybrid manner for the aggregation and pooling functions.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"5 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-08-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144851002","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

Genetic Algorithm to Obtain Accurate Force Constants in Graphene (Adv. Theory Simul. 8/2025) 石墨烯中精确力常数的遗传算法（Adv. Theory Simul. 8/2025）

IF 2.9 4区工程技术

Advanced Theory and Simulations Pub Date : 2025-08-11 DOI: 10.1002/adts.202570015

Wenjing Liu, Jinrong Xu, Shulei Gong, Wenrui Huang, Jiahui Hao, Jiangying Yu, Kai Huang, Ying Wang

引用次数: 0

Intelligent Adaptive Broadband Metasurface with Multilayer Generative Network 基于多层生成网络的智能自适应宽带超表面

IF 3.3 4区工程技术

Advanced Theory and Simulations Pub Date : 2025-08-11 DOI: 10.1002/adts.202501063

Cheng Xiao, Nanxuan Wu, Zhiyu Hong, Xiaobin Wu, Hongsheng Chen, Chao Qian

{"title":"Intelligent Adaptive Broadband Metasurface with Multilayer Generative Network","authors":"Cheng Xiao, Nanxuan Wu, Zhiyu Hong, Xiaobin Wu, Hongsheng Chen, Chao Qian","doi":"10.1002/adts.202501063","DOIUrl":"https://doi.org/10.1002/adts.202501063","url":null,"abstract":"Adaptive manipulation of electromagnetic scattering is useful to many applications, such as invisibility cloak, wireless communications, and optical imaging. In spite of great advancements brought by metamaterials and metasurfaces over the past decade, the existing works still face great challenges in broadband adaptability. Here, this study presents an intelligent metasurface with a novel structure driven by a conditional data integrated generative network, CVAE (conditional generative autoencoder), capable of autonomous optimization of electromagnetic scattering from 10 to 14 GHz. The proposed condition‐fused generative framework resolves multi‐solution ambiguities by synergistically evolving geometric configurations through sampling electromagnetic simulation‐guided latent space, achieving over 90% accuracy in scattering matrices while suppressing parasitic resonances. By co‐integrating tunable metasurfaces with real‐time intelligent control, this platform enables precise control of arbitrary scattering, from specular reflection to diffuse scattering, under varying illumination conditions. This work establishes a universal paradigm for adaptive electromagnetic engineering, with transformative implications for next‐generation cognitive radar, intelligent wireless management, and reconfigurable sensing.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"8 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-08-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144851001","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. 8/2025) 发布信息（Adv. Theory Simul. 8/2025）

IF 2.9 4区工程技术

Advanced Theory and Simulations Pub Date : 2025-08-11 DOI: 10.1002/adts.202570016

引用次数: 0

Superficial and Interfacial Defects and Atomic Stress Evolution in 4H‐SiC Induced by Al+ Implantation and Post‐Implantation Annealing Al+注入和注入后退火诱导4H - SiC表面和界面缺陷及原子应力演化

IF 3.3 4区工程技术

Advanced Theory and Simulations Pub Date : 2025-08-05 DOI: 10.1002/adts.202500710

Sisi Xuanyuan, Botao Sun, Lingjuan Cao, Xin Zhang, Shidan Li, Yuanhui Zuo

引用次数: 0

Wave Dispersion in FG Graphene Origami Metamaterial Sandwich Cylindrical Microshells With Honeycomb Core Resting on Kerr Foundation and Conveying Fluid 基于Kerr地基和输送流体的蜂窝芯FG石墨烯折纸夹层圆柱微壳中的波色散

IF 3.3 4区工程技术

Advanced Theory and Simulations Pub Date : 2025-08-05 DOI: 10.1002/adts.202500833

Mohammed Sobhy, Reda Alshenawy, Ahmed F. Radwan

{"title":"Wave Dispersion in FG Graphene Origami Metamaterial Sandwich Cylindrical Microshells With Honeycomb Core Resting on Kerr Foundation and Conveying Fluid","authors":"Mohammed Sobhy, Reda Alshenawy, Ahmed F. Radwan","doi":"10.1002/adts.202500833","DOIUrl":"https://doi.org/10.1002/adts.202500833","url":null,"abstract":"This study explores the wave dispersion behavior of functionally graded (FG) graphene origami (Gori) metamaterial sandwich cylindrical microshells featuring a honeycomb core, resting on Kerr foundation, and conveying fluid. The study utilizes a sinusoidal four‐variable shear deformation shell theory, incorporating size effects via the modified couple stress theory. The core is characterized by a hexagonal honeycomb structure, whereas the upper and lower layers consist of FG graphene origami (Gori) metamaterial. The incompressible fluid‐microshell coupled system incorporates steady viscous forces from the fluid by utilizing time‐averaged Navier‐Stokes equations. Hamilton's principle is used to derive the system's partial differential equations, and an analytical solution is developed to examine the wave dispersion properties. The solution is validated through comparison with existing examples. The study explores how essential factors, such as foundation coefficients, material length scale, and shell geometry, influence the wave dispersion behavior. The analysis demonstrates that increasing the Gori weight fraction results in higher wave frequency and phase velocity, owing to the improved stiffness of the doubly‐curved shallow shell structure. Moreover, due to the increase in fluid pressure, which effectively enhances the dynamic stiffness of the shell, a rise in average flow velocity results in higher wave frequency and phase velocity.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"29 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-08-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144778488","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