{"title":"Investigation of Electronic and Transport Properties of Zigzag Aluminium Nitride Nanoribbon for Magnetoresistive Devices using Selective Edge Chlorination","authors":"Banti Yadav, Pankaj Srivastava, Varun Sharma","doi":"10.1002/adts.202401276","DOIUrl":"https://doi.org/10.1002/adts.202401276","url":null,"abstract":"In this work, the utility of Zigzag Aluminium Nitride Nanoribbons (ZAlNNR) for voltage‐controlled magnetoresistive devices is investigated using the DFT‐NEGF approach. Based on energy calculations and magnetic moment analysis, it is proposed that selective edge chlorination of ZAlNNR leads to the magnetic ground state (AFM). To examine the impact of electrode magnetization on transport properties, the curve is calculated for parallel and antiparallel spin orientation of the electrodes. For parallel cases, spin‐filtering efficiency (SFE) is calculated, which is at various voltages, and also observe negative differential resistance (NDR) behavior. In the antiparallel case, it is observed that both finite transmission and zero transmission regions for variable bias voltage. Hence, an oscillatory current behavior is observed in this case. Finally, magnetoresistance (MR) is calculated in both spin‐up and spin‐down cases, which is of the order of at (for spin‐up configuration). Such large values of SFE and MR make it an appropriate choice for spin filter/voltage‐controlled magnetic tunnel junctions (MTJs).","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"13 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-04-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143853314","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}
Jayawardane Thambugalage Sanjeewani Thakshila Jayawardane, Dengwei Hu, Pradeep K. W. Abeygunawardhana, Galhenage Asha
{"title":"Tuning of Optoelectronic Properties of Chalcohalides by Tailoring Pnictogen Composition for Sustainable Photovoltaics","authors":"Jayawardane Thambugalage Sanjeewani Thakshila Jayawardane, Dengwei Hu, Pradeep K. W. Abeygunawardhana, Galhenage Asha","doi":"10.1002/adts.202500104","DOIUrl":"https://doi.org/10.1002/adts.202500104","url":null,"abstract":"This study investigates Sb<sub>1-x</sub>Bi<sub>x</sub>SeI pnictogen chalcohalides as lead-free materials for photovoltaic and optoelectronic applications using density functional theory (DFT) calculations. Increasing Bi content from 0.5 to 0.6 reduces the bandgap from 1.60 to 1.43 eV, enhancing the light absorption and aligning with the optimal range for solar energy conversions. Structural analysis reveals that higher Bi substitution expands the lattice, reduces the hole effective mass, and improves the hole mobility, while the electron mobility decreases slightly. Sb<sub>0.4</sub>Bi<sub>0.6</sub>SeI demonstrates quasi-direct bandgap characteristics attributed to Bi-induced lattice distortion and strong spin–orbit coupling (SOC), which reduces the conduction band minimum and facilitate direct-like electronic transitions. Enhanced absorption near the band edge and localized states contribute to higher sub-bandgap absorption, broadening the spectral response. Reduced bandgap falls within the optimal range for single-junction solar cells, increasing photocurrent generation. While defect-induced recombination poses challenges, passivation and compositional tuning can optimize its performance. This study identifies the potential of Sb<sub>0.4</sub>Bi<sub>0.6</sub>SeI as a versatile absorber material in emerging solar cell architectures. The findings provide a pathway toward designing cost-effective and sustainable materials with tailored properties for next-generation photovoltaic and optoelectronic technologies.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"31 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-04-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143849516","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}
Faiza Boukazouha, Guylaine Poulin-Vittrant, Mohamed Rguiti, Marc Lethiecq
{"title":"Numerical Simulation and Experimental Verification of Mechanical Displacements in Piezoelectric Transformer","authors":"Faiza Boukazouha, Guylaine Poulin-Vittrant, Mohamed Rguiti, Marc Lethiecq","doi":"10.1002/adts.202401232","DOIUrl":"https://doi.org/10.1002/adts.202401232","url":null,"abstract":"Since its invention, piezoelectric transformers (PTs) have been extensively studied and its performances have been continuously improved. Nowadays, such devices are designed in sophisticated architectures with associated models describing their behavior quite accurately. However, the different studies usually carried out on such devices mainly focus on their electrical characteristics induced by direct piezoelectric effect such as voltage gain and efficiency. In this work, a particular interest is given to the characterization of mechanical displacements induced by inverse piezoelectric effect, in a PT in vibration. For this purpose, a detailed 3D finite element analysis is proposed to examine the mechanical behavior of a Rosen type transformer made of a single bar of soft PZT (P191). At the first three modes of vibration, output voltage and mechanical displacements along the length, the width and the thickness are calculated. The amplitude of displacements varies in a range from a few nanometers to a few hundred nanometers. The validity of the simulations is successfully confirmed by experiments carried out on a prototype using a laser interferometer. A good match is observed between simulation and experimental results despite some differences observed locally at the scanned sections. Such 3D-simulations thus appear as a helpful tool for a better understanding of mechanical phenomena in Rosen-type PT.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"30 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-04-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143849522","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}
Shakti Kumar, Indrani Mukherjee, K. Pavan Chandu, Prosenjit Das
{"title":"Multi-Phase Field Model of Laser Powder Bed Fusion Based Additive Manufacturing of IN718 Superalloy","authors":"Shakti Kumar, Indrani Mukherjee, K. Pavan Chandu, Prosenjit Das","doi":"10.1002/adts.202401031","DOIUrl":"https://doi.org/10.1002/adts.202401031","url":null,"abstract":"The present study investigates the microstructure evolution of IN718 alloy during multi (three)-layer Laser Powder Bed Fusion (LPBF) based additive manufacturing (AM), using multi-phase field (PF) modeling and experimental validation. The microstructure evolution of LPBF build has been studied via imposing fixed thermal gradient and cooling rate in case of first layer, and Rosenthal equation derived temperature field in successive layers (2nd and 3rd). The formation of dendritic gamma (γ) phase is significantly influenced by local cooling rates and temperature gradients, causing solute segregation and Nb-rich secondary phase formation in inter-dendritic regions. Simulation of successive layers show remelting of previous layers, affecting grain orientation, and secondary phase distribution, contributing to complex thermal history, wherein the final increase in secondary/ intermetallic phases (carbides, laves, and δ) are observed at the end of 3<sup>rd</sup> layer simulation. The developed PF model accurately predicts microstructural features of the LPBF build such as Primary (PDAS), Secondary Dendritic Arm Spacing (SDAS), and misorientation angle, validating its utility as a process control tool. Finally, EBSD analysis of the as-built sample depicts varying grain orientations, consistent with the directional solidification, wherein the presence of fine grains and uniform distribution of intermetallic phases enhances the mechanical performance.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"91 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-04-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143849515","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":"NIR to UV Frequency Conversion Based on Polarization-Sensitive BIC Excitation in Si-Metasurface","authors":"Fateme Momeni, Vahid Ahmadi","doi":"10.1002/adts.202500094","DOIUrl":"https://doi.org/10.1002/adts.202500094","url":null,"abstract":"In nonlinear photonics, frequency converter devices have important applications including efficient wavelength shifting, advanced optical signal processing, and enhanced imaging modalities. This study presents a bowtie-shaped silicon metasurface designed for NIR to UV frequency conversion via third harmonic generation (THG). By breaking the symmetry of the metasurface to excite symmetry-protected BIC (SP-BIC) modes and converting them to quasi-BIC (q-BIC) states, the interaction between light and matter is enhanced. The BIC modes are also sensitive to incident light polarization. Achieving a polarization-sensitive metasurface structure enables the development of compact, high-performance polarization control devices that are essential for applications in optical communications, imaging, and sensing technologies. The results indicate a significant improvement in frequency conversion efficiency of the proposed q-BIC based Si-metasurface by 123 times compared to the same thickness unpatterned film.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"41 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-04-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143849518","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}
A. K. M. Naim Ishtiaq, Md. Nasir Uddin, Md. Rasel Rana, Shariful Islam, Noor Afsary, Karimul Hoque, Md. Ashraf Ali
{"title":"Exploration of New 212 MAX Phases: M2AB2 (M = Mo, Ta; A = Ga, Ge) via DFT Calculations","authors":"A. K. M. Naim Ishtiaq, Md. Nasir Uddin, Md. Rasel Rana, Shariful Islam, Noor Afsary, Karimul Hoque, Md. Ashraf Ali","doi":"10.1002/adts.202401448","DOIUrl":"https://doi.org/10.1002/adts.202401448","url":null,"abstract":"In this paper, four new MAX phases M<sub>2</sub>AB<sub>2</sub> (M = Mo, Ta; A = Ga, Ge) are explored, and the elastic, electronic, thermal, and optical properties are studied to anticipate their potential applications. The stability is confirmed by calculating formation energy (<i>E</i><sub>F</sub>), formation enthalpy (<i>ΔH</i>), phonon dispersion curve (PDC), and elastic constant (<i>C</i><sub>ij</sub>). The study reveals that M<sub>2</sub>AB<sub>2</sub> (M = Mo, Ta; and A = Ga, Ge) exhibits significantly higher elastic constants, elastic moduli, and Vickers hardness values than their counterpart 211 borides. Higher Vickers hardness values of Ta<sub>2</sub>AB<sub>2</sub> (A = Ga, Ge) than Mo<sub>2</sub>AB<sub>2</sub> (A = Ga, Ge) are explained in terms of bond overlap population (BOP). The density of states (DOS) and electronic band structure (EBS) reveal the metallic nature of the titled borides. The melting temperature (<i>T<sub>m</sub></i>), Grüneisen parameter (<i>γ</i>), minimum thermal conductivity (<i>K<sub>min</sub></i>), Debye temperature (<i>Θ<sub>D</sub></i>), and other parameters of M<sub>2</sub>AB<sub>2</sub> (M = Mo, Ta; A = Ga, Ge) are computed. These findings suggest that the studied compounds exhibit superior thermal properties compared to 211 MAX phases and are suitable for thermal barrier coating (TBC) applications. The optical characteristics are examined, and the reflectance spectrum indicates that the materials have the potential to mitigate solar heating.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"10 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-04-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143849519","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}
Aan Priyanto, Eka Sentia Ayu Listari, Kamilah Nada Maisa, Dian Ahmad Hapidin, Khairurrijal Khairurrijal
{"title":"Novel Estimation of Nanofiber Diameter from SEM Images Using Deep Feature Embeddings and Machine Learning Models","authors":"Aan Priyanto, Eka Sentia Ayu Listari, Kamilah Nada Maisa, Dian Ahmad Hapidin, Khairurrijal Khairurrijal","doi":"10.1002/adts.202401489","DOIUrl":"https://doi.org/10.1002/adts.202401489","url":null,"abstract":"Accurate nanofiber diameter estimation is crucial for optimizing their functionality in materials science. Traditional measurement methods from Scanning Electron Microscopy (SEM) images are often labor-intensive and subjective. This study proposes a machine learning-based approach using deep feature embeddings to predict average nanofiber diameters directly from SEM images. Eight machine learning models—Linear Regression (LR), k-Nearest Neighbors (kNN), Decision Tree (DT), Random Forest (RF), Support Vector Machine (SVM), Neural Network (NN), Gradient Boosting (GB), and AdaBoost—are evaluated using 5-fold and 10-fold cross-validation. Performance is assessed via Mean Squared Error (MSE), Root Mean Squared Error (RMSE), Mean Absolute Error (MAE), Mean Absolute Percentage Error (MAPE), and R<sup>2</sup>. The kNN model consistently outperformed others across three datasets: smooth nanofibers, beaded nanofibers, and a combined set. It achieves the lowest error metrics and the highest R<sup>2</sup> (0.950) for smooth nanofiber images while demonstrating strong generalization across morphologies. This study is among the first to integrate deep feature embeddings with machine learning for direct nanofiber diameter prediction, providing a reliable alternative to traditional methods.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"87 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-04-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143841324","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":"Advanced Computational Study on 144 Combinations of ETL & HTL Layers for High-Performance Cs₂TeI₆ Solar Cells","authors":"Manasvi Raj, Aryan Raj, Aditya Kishor, Aditya Kushwaha, Neeraj Goel","doi":"10.1002/adts.202500341","DOIUrl":"https://doi.org/10.1002/adts.202500341","url":null,"abstract":"In this study, the performance optimization of Cs₂TeI₆-based solar cells by examining 144 unique combinations of 12-hole transport layers (HTLs) and 12-electron transport layers (ETLs), as well as the effects of three back contacts are explored. Additionally, the impact of temperature on the device performance is thoroughly investigated. The extensive optimization process involves the use of SCAPS, which allows for fine-tuning of key parameters such as the acceptor density, donor density, trap density, thicknesses of the absorber, ETL, and HTL, also series and shunt resistances and density functional theory calculations implemented to conduct investigation of the optical properties of the inorganic perovskite derivative Cs₂TeI₆. By optimizing these parameters, Cs₂TeI₆ as the absorber, WS₂ as the ETL, and copper barium tin sulfide as the HTL are identified. This optimized configuration demonstrates remarkable performance, achieving a power conversion efficiency of 26.57%, a fill factor of 91.10%, a short-circuit current density (<i>J</i><sub>SC</sub>) of 19.69 mA cm<sup>−</sup><sup>2</sup>, and open-circuit voltage (<i>V</i><sub>oc</sub>) of 1.48 V. This study of combination of ETL, HTL and back contact with Cs₂TeI₆ distinguishes this work, establishing new benchmarks for next-generation photovoltaic research. This comparative advantage in material selection, coupled with multi-parameter optimization, establishes new pathways for high-efficiency perovskite solar cells.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"63 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-04-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143841333","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}
Kada Bougherara, Abdelkader Bouhelal, Souraya Goumri-Said, Mohammed Benali Kanoun
{"title":"Theoretical Exploration of Si7X (X = Ge, Sn): Bridging Structural and Energy-Related Applications","authors":"Kada Bougherara, Abdelkader Bouhelal, Souraya Goumri-Said, Mohammed Benali Kanoun","doi":"10.1002/adts.202500136","DOIUrl":"https://doi.org/10.1002/adts.202500136","url":null,"abstract":"A comprehensive study is conducted on the structural, mechanical, dynamical, electronic, optical, and thermoelectric properties of Si<sub>7</sub>X (X = Ge and Sn) using first-principles calculations. Structural analysis confirms the stability of both compounds, while the elastic and mechanical properties reveal their ductile nature. Dynamical stability is verified through phonon dispersion spectra, ensuring the robustness of the predicted phases. Electronic band structure calculations indicate that both Si<sub>7</sub>Ge and Si<sub>7</sub>Sn are semiconductors with direct band gaps of 1.03 and 0.75 eV, respectively. These materials also exhibit excellent optical absorption, with coefficients reaching 10<sup>5</sup> cm<sup>−1</sup>, making them ideal for optoelectronic applications. The maximum photoconversion efficiency, determined using the spectroscopic limited maximum efficiency (SLME) method, is calculated to be 30.3% for Si<sub>7</sub>Ge and 23.2% for Si<sub>7</sub>Sn at 300 K. Furthermore, thermoelectric performance is evaluated, with the average figure of merit (ZT) found to be 0.76 for Si<sub>7</sub>Ge and 0.78 for Si<sub>7</sub>Sn, highlighting their potential for renewable energy applications. These results underscore the promise of Si<sub>7</sub>Ge and Si<sub>7</sub>Sn as multifunctional materials for photovoltaic, optoelectronic, and thermoelectric technologies.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"3 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-04-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143841323","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}