Advanced Theory and Simulations最新文献

{"title":"Analytical Description of Nanowires: Morphing Wurtzite Structure Cross Sections to Match Arbitrary Convex Shapes","authors":"Dirk König, Sean C. Smith","doi":"10.1002/adts.202400951","DOIUrl":"https://doi.org/10.1002/adts.202400951","url":null,"abstract":"Setting out from previous work, an analytic description of regular wurtzite- (w-) structure nanowires (NWires) is extended by introducing morphing terms to describe arbitrary convex cross sections featuring linear interfaces as encountered in experiment. Add-on terms to the existing number series of regular cross sections are provided with their respective running indices, yielding the required flexibility for cross section morphing. The main variables are the number of NWire atoms <span data-altimg=\"/cms/asset/68417cb0-5405-467d-b659-6e76e4691c05/adts202400951-math-0001.png\"></span><mjx-container ctxtmenu_counter=\"420\" ctxtmenu_oldtabindex=\"1\" jax=\"CHTML\" role=\"application\" sre-explorer- style=\"font-size: 103%; position: relative;\" tabindex=\"0\"><mjx-math aria-hidden=\"true\" location=\"graphic/adts202400951-math-0001.png\"><mjx-semantics><mjx-msub data-semantic-children=\"0,1\" data-semantic- data-semantic-role=\"latinletter\" data-semantic-speech=\"upper N Subscript upper W i r e\" data-semantic-type=\"subscript\"><mjx-mi data-semantic-annotation=\"clearspeak:simple\" data-semantic-font=\"italic\" data-semantic- data-semantic-parent=\"2\" data-semantic-role=\"latinletter\" data-semantic-type=\"identifier\"><mjx-c></mjx-c></mjx-mi><mjx-script style=\"vertical-align: -0.15em; margin-left: -0.085em;\"><mjx-mi data-semantic-font=\"normal\" data-semantic- data-semantic-parent=\"2\" data-semantic-role=\"unknown\" data-semantic-type=\"identifier\" size=\"s\"><mjx-c></mjx-c><mjx-c></mjx-c><mjx-c></mjx-c><mjx-c></mjx-c></mjx-mi></mjx-script></mjx-msub></mjx-semantics></mjx-math><mjx-assistive-mml display=\"inline\" unselectable=\"on\"><math altimg=\"urn:x-wiley:25130390:media:adts202400951:adts202400951-math-0001\" display=\"inline\" location=\"graphic/adts202400951-math-0001.png\" xmlns=\"http://www.w3.org/1998/Math/MathML\"><semantics><msub data-semantic-=\"\" data-semantic-children=\"0,1\" data-semantic-role=\"latinletter\" data-semantic-speech=\"upper N Subscript upper W i r e\" data-semantic-type=\"subscript\"><mi data-semantic-=\"\" data-semantic-annotation=\"clearspeak:simple\" data-semantic-font=\"italic\" data-semantic-parent=\"2\" data-semantic-role=\"latinletter\" data-semantic-type=\"identifier\">N</mi><mi data-semantic-=\"\" data-semantic-font=\"normal\" data-semantic-parent=\"2\" data-semantic-role=\"unknown\" data-semantic-type=\"identifier\">Wire</mi></msub>$N_{mathrm{Wire}}$</annotation></semantics></math></mjx-assistive-mml></mjx-container>, bonds between NWire atoms <span data-altimg=\"/cms/asset/1f1d3266-d772-4ae1-a323-32a07be06fd7/adts202400951-math-0002.png\"></span><mjx-container ctxtmenu_counter=\"421\" ctxtmenu_oldtabindex=\"1\" jax=\"CHTML\" role=\"application\" sre-explorer- style=\"font-size: 103%; position: relative;\" tabindex=\"0\"><mjx-math aria-hidden=\"true\" location=\"graphic/adts202400951-math-0002.png\"><mjx-semantics><mjx-msub data-semantic-children=\"0,1\" data-semantic- data-semantic-role=\"latinletter\" data-semantic-speech=\"upper N Subscript b n d\" data-semantic-type=\"subscript\"><mjx-mi data-semantic-annotati","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"9 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-04-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143798379","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":"Modeling n$n$‐Type GaAs/AlGaAs Double Quantum Well Properties with Schrödinger‐Poisson Equations","authors":"M. Jaouane, A. Ed‐Dahmouny, H. M. Althib, R. Arraoui, A. Fakkahi, H. Azmi, K. El‐Bakkari, H. El‐Ghazi, S. Saadaoui, A. Sali","doi":"10.1002/adts.202500227","DOIUrl":"https://doi.org/10.1002/adts.202500227","url":null,"abstract":"Delta‐doped double quantum wells (DQWs) have emerged as promising structures for advanced applications, such as high‐performance field‐effect transistors. This study examines GaAs, a material known for its direct bandgap and high electron mobility, employing the effective mass approximation to investigate the transport mobility and optical properties of ‐type doped GaAs/AlGaAs DQWs. This system is modeled by coupling the Schrödinger and Poisson equations, solving them with the finite element method. This findings indicate that structural adjustments can effectively tune the absorption coefficient, electron state occupancy, and electron mobility. As the quantum well (QW) width increases or the doping concentration decreases, the absorption coefficient shifts to lower energies, though it varies non‐monotonically with barrier and delta widths. Additionally, the impurity scattering rate, inversely related to electron transport mobility, decreases for the first five excited states as the barrier and well widths expand. These results offer valuable insights for optimizing optoelectronic device performance.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"102 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-04-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143797692","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":"Electronic and Magnetic Properties of Ga, As/Br and Partial‐Hydrogenation Doped Stanene: First‐Principles Calculations","authors":"Emmanuel Annan‐Noonoo, David K. Peprah, Henry Martin, Linus K. Labik, Michael E. K. Donkor, Akyana Britwum, Abu Yaya, Van W. Elloh, Eric K. K. Abavare","doi":"10.1002/adts.202401396","DOIUrl":"https://doi.org/10.1002/adts.202401396","url":null,"abstract":"Stanene, a graphene‐like 2‐D honeycomb structure of tin has attractive properties for electronic applications. The effect of doping Gallium, Bromine, and Arsenic on the structural stability, and electronic and magnetic properties of stanene and partially hydrogenated stanene is reported using density functional theory (DFT) in the framework of spin‐polarized approximation. Stanene, a graphene‐like 2‐D material with semi‐metallic character, doping, and hydrogenation are some of the key techniques for engineering, its bandgaps with calculated doped structural parameters are in excellent agreement with previous works. The investigation shows that the doped, hydrogenated stanene, hydrogenated Br‐doped and hydrogenated co‐doped Ga/Br are thermodynamically stable with respect to their calculated cohesive energies. The pristine stanene monolayer, which is nonmagnetic, has a calculated zero bandgap of energy. The dopant's effect on stanene shows metallic (M), half‐metallic (HM), and semiconductor characteristics with a tunable bandgap opening ranging between 0.010 and 0.202 eV. It is observed that all hydrogenated stanene are spin‐polarized, similarly Br‐, Ga‐, As/Br, and Ga‐As/Br doping induced magnetic moments ranging between 0.02 to 0.53 u<jats:sub>B</jats:sub>. The results indicate that stanene and corresponding hydrogenation materials can be potential candidates for nanoelectronics and spintronic devices.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"34 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-04-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143789753","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":"Thermoelectric and Optical Properties of HfSi2N4 and HfGe2N4: A First-Principles Investigation","authors":"Chayan Das, Abhishek, Dibyajyoti Saikia, Appala Naidu Gandi, Satyajit Sahu","doi":"10.1002/adts.202500223","DOIUrl":"https://doi.org/10.1002/adts.202500223","url":null,"abstract":"This study explores the thermoelectric and optoelectronic properties of HfSi₂N₄ and HfGe₂N₄ monolayers (ML) through first-principles calculations. Both materials exhibit excellent structural stability, as confirmed by phonon dispersion and ab initio molecular dynamics simulations. HfSi₂N₄ demonstrates superior power factors and higher thermal conductivity, while HfGe₂N₄ achieves a remarkable thermoelectric figure of merit (&lt;span data-altimg=\"/cms/asset/85d2ef6a-17f4-4876-8658-ec76632f3be4/adts202500223-math-0001.png\"&gt;&lt;/span&gt;&lt;mjx-container ctxtmenu_counter=\"1\" ctxtmenu_oldtabindex=\"1\" jax=\"CHTML\" role=\"application\" sre-explorer- style=\"font-size: 103%; position: relative;\" tabindex=\"0\"&gt;&lt;mjx-math aria-hidden=\"true\" location=\"graphic/adts202500223-math-0001.png\"&gt;&lt;mjx-semantics&gt;&lt;mjx-mrow data-semantic-annotation=\"clearspeak:simple;clearspeak:unit\" data-semantic-children=\"0,1\" data-semantic-content=\"2\" data-semantic- data-semantic-role=\"implicit\" data-semantic-speech=\"upper Z upper T\" data-semantic-type=\"infixop\"&gt;&lt;mjx-mi data-semantic-annotation=\"clearspeak:simple\" data-semantic-font=\"italic\" data-semantic- data-semantic-parent=\"3\" data-semantic-role=\"latinletter\" data-semantic-type=\"identifier\"&gt;&lt;mjx-c&gt;&lt;/mjx-c&gt;&lt;/mjx-mi&gt;&lt;mjx-mo data-semantic-added=\"true\" data-semantic- data-semantic-operator=\"infixop,⁢\" data-semantic-parent=\"3\" data-semantic-role=\"multiplication\" data-semantic-type=\"operator\" style=\"margin-left: 0.056em; margin-right: 0.056em;\"&gt;&lt;mjx-c&gt;&lt;/mjx-c&gt;&lt;/mjx-mo&gt;&lt;mjx-mi data-semantic-annotation=\"clearspeak:simple\" data-semantic-font=\"italic\" data-semantic- data-semantic-parent=\"3\" data-semantic-role=\"latinletter\" data-semantic-type=\"identifier\"&gt;&lt;mjx-c&gt;&lt;/mjx-c&gt;&lt;/mjx-mi&gt;&lt;/mjx-mrow&gt;&lt;/mjx-semantics&gt;&lt;/mjx-math&gt;&lt;mjx-assistive-mml display=\"inline\" unselectable=\"on\"&gt;&lt;math altimg=\"urn:x-wiley:25130390:media:adts202500223:adts202500223-math-0001\" display=\"inline\" location=\"graphic/adts202500223-math-0001.png\" xmlns=\"http://www.w3.org/1998/Math/MathML\"&gt;&lt;semantics&gt;&lt;mrow data-semantic-=\"\" data-semantic-annotation=\"clearspeak:simple;clearspeak:unit\" data-semantic-children=\"0,1\" data-semantic-content=\"2\" data-semantic-role=\"implicit\" data-semantic-speech=\"upper Z upper T\" data-semantic-type=\"infixop\"&gt;&lt;mi data-semantic-=\"\" data-semantic-annotation=\"clearspeak:simple\" data-semantic-font=\"italic\" data-semantic-parent=\"3\" data-semantic-role=\"latinletter\" data-semantic-type=\"identifier\"&gt;Z&lt;/mi&gt;&lt;mo data-semantic-=\"\" data-semantic-added=\"true\" data-semantic-operator=\"infixop,⁢\" data-semantic-parent=\"3\" data-semantic-role=\"multiplication\" data-semantic-type=\"operator\"&gt;⁢&lt;/mo&gt;&lt;mi data-semantic-=\"\" data-semantic-annotation=\"clearspeak:simple\" data-semantic-font=\"italic\" data-semantic-parent=\"3\" data-semantic-role=\"latinletter\" data-semantic-type=\"identifier\"&gt;T&lt;/mi&gt;&lt;/mrow&gt;$ZT$&lt;/annotation&gt;&lt;/semantics&gt;&lt;/math&gt;&lt;/mjx-assistive-mml&gt;&lt;/mjx-container&gt;) of 0.92 at 900 K under p-type doping, surpassing many 2D materials. The inclusion of spin-orbit coupling further enhances the therm","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"216 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-04-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143775714","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":"FMint: Bridging Human Designed and Data Pretrained Models for Differential Equation Foundation Model for Dynamical Simulation","authors":"Zezheng Song, Jiaxin Yuan, Haizhao Yang","doi":"10.1002/adts.202500062","DOIUrl":"https://doi.org/10.1002/adts.202500062","url":null,"abstract":"The fast simulation of dynamical systems is a key challenge in many scientific and engineering applications, such as weather forecasting, disease control, and drug discovery. With the recent success of deep learning, there is increasing interest in using neural networks to solve differential equations in a data-driven manner. However, existing methods are either limited to specific types of differential equations or require large amounts of data for training. This restricts their practicality in many real-world applications, where data is often scarce or expensive to obtain. To address this, a novel multi-modal foundation model, named <b>FMint</b> (<b>F</b>oundation <b>M</b>odel based on <b>In</b>i<b>t</b>ialization) is proposed, to bridge the gap between human-designed and data-driven models for the fast simulation of dynamical systems. Built on a decoder-only transformer architecture with in-context learning, FMint utilizes both numerical and textual data to learn a universal error correction scheme for dynamical systems, using prompted sequences of coarse solutions from traditional solvers. The model is pre-trained on a corpus of 400K ordinary differential equations (ODEs), and extensive experiments are performed on challenging ODEs that exhibit chaotic behavior and of high dimensionality. The results demonstrate the effectiveness of the proposed model in terms of both accuracy and efficiency compared to classical numerical solvers, highlighting FMint's potential as a general-purpose solver for dynamical systems. This approach achieves an accuracy improvement of 1 to 2 orders of magnitude over state-of-the-art dynamical system simulators, and delivers a 5X speedup compared to traditional numerical algorithms. The code for FMint is available at https://github.com/margotyjx/FMint.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"96 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-04-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143775869","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":"DFT Study of the Possible Mechanisms for Synthesizing α-Cyanophosphonates from β-Nitrostyrenes","authors":"Hossein Tavakol, Sima shamsaddinimotlagh, Arash Kazemi, Min Shi","doi":"10.1002/adts.202500379","DOIUrl":"https://doi.org/10.1002/adts.202500379","url":null,"abstract":"In this report, the reaction mechanism of triphenylphosphite addition to <i>β</i>-nitrostyrene is theoretically investigated. The M062X method, a subset of density functional theory (DFT), and the def2svp basis set are used to determine the appropriate mechanism. Three plausible mechanistic routes, labeled pathways <b>A</b>, <b>B</b>, and <b>C</b>, are proposed. In pathway <b>A</b>, triphenyl phosphite is added to the <i>β</i>-position of <i>β</i>-nitrostyrene. Pathway <b>B</b> involves the addition of the triphenyl phosphite molecule to the oxygen of the nitro group in <i>β</i>-nitrostyrene. In pathway <b>C</b>, triphenyl phosphite is added to the nitrogen of the <i>β</i>-nitrostyrene compound. Since the reaction requires the presence of two mmol of triphenyl phosphite to form the desired product, all three routes of the proposed mechanism are designed accordingly. In the gas phase, the overall energy barriers of paths <b>A</b> and <b>B</b> are 19.31 and 43.47 kcal mol⁻¹, respectively, while no reliable transition state is obtained for path <b>C</b>. For path <b>A</b> in different solvents, the overall energy barriers are 20.75, 20.76, and 20.76 kcal mol⁻¹, respectively in water, methanol, and dimethylformamide. Therefore, path <b>A</b> is a more favorable path, and there is not a meaningful difference between the results of the gas phase and different solvents.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"80 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-04-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143775868","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":"Computational Exploration of Innovative Lead-Free DPs X2CdZnCl6 (X = Na and K) DFT Analysis of Optoelectronic, Mechanical and Thermoelectric Performance","authors":"Sonia Chebouki, Ouarda Nemiri, Faycal Oumelaz, Djamel Boudjaadar, Akila Boumaza, Rabab Benredouane, Şule Uğur, A. K. Kushwaha, Gökay Uğur","doi":"10.1002/adts.202401540","DOIUrl":"https://doi.org/10.1002/adts.202401540","url":null,"abstract":"Based on DFT computation, the physical properties of newlead-free double perovskites (DPs) X₂CdZnCl₆ (X = Na and K) is carried out within WIEN2K software. The measured formation energy (ΔE_f) and tolerance factor indicate the cubic structure stabilities of investigated materials. The lattice parameters of the compounds Na₂CdZnCl₆ and K₂CdZnCl₆ are equal to 9.98 A° and 10.05 A°, respectively. The examination of the electronic structure through nKTB-mBJ demonstrates that lead free DPs X₂CdZnCl₆ (X = Na and K) exhibit semiconducting behavior with direct bandgap energy. The analysis of optical parameters reveal that the examined compounds have a stronger absorption property in UV region and make them well suited for photovoltaic devices and next-generation technologies. Additionally, using BoltzTrap code, the thermoelectric characteristics are thoroughly examined. The highest Seebeck coefficient values 218.32 and 254.29 µV K⁻¹ for X = Na and K, respectively. According to calculations, the maximum ZT values of 0.7 for Na₂CdZnCl₆ and 0.73 for K₂CdZnCl₆ indicate their potential as promising materials for thermoelectric devices. The acquired figure of merit (ZT) values indictes that examined lead free DPs X₂CdZnCl₆ (X = Na and K) exhibit potential for implementation in thermoelectric devices.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"9 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-04-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143758360","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":"Insights into the Dynamics and Binding Mechanisms of the Alkhumra Virus NS2B/NS3 Protease: A Molecular Dynamics Study","authors":"Jurica Novak, Shivananda Kandagalla, Ramesh Sistla","doi":"10.1002/adts.202401406","DOIUrl":"https://doi.org/10.1002/adts.202401406","url":null,"abstract":"Alkhumra virus, a zoonotic pathogen in the Flaviviridae family, causes severe hemorrhagic fever in humans, yet vaccines and drugs remain unavailable. The nonstructural protein 2B (NS2B)/nonstructural protein 3 (NS3) NS2B/NS3 protease, essential for virion maturation, represents a promising therapeutic target. Structural and dynamical changes induced by NS2B cofactor binding to the NS3 protein are examined using all-atom molecular dynamics simulations. NS2B binding reduces the flexibility of NS3, particularly in contact regions, without altering its secondary structure. Non-bonding van der Waals and electrostatic interactions are identified as the primary driving forces in cofactor binding. The protonation states of catalytic triad residues significantly affect the active pocket's geometry. A drug repurposing campaign utilizing ensemble docking and molecular dynamics simulations identified three DrugBank compounds as potential NS2B/NS3 protease inhibitors. The catalytic serine residue with a deprotonated hydroxyl group contributes most significantly to the free energy of binding. These findings provide a detailed understanding of the molecular interactions underlying ligand binding to NS2B/NS3, offering valuable insights for developing effective inhibitors.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"58 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-03-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143736903","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":"Genetic Algorithm to Obtain Accurate Force Constants in Graphene","authors":"Wenjing Liu, Jinrong Xu, Shulei Gong, Wenrui Huang, Jiahui Hao, Jiangying Yu, Kai Huang, Ying Wang","doi":"10.1002/adts.202500124","DOIUrl":"https://doi.org/10.1002/adts.202500124","url":null,"abstract":"As fundamental quantum mechanical descriptors of crystalline lattice vibrational properties, phonons play a critical role in determining numerous macroscopic physical characteristics spanning thermal transport behavior and thermodynamic response functions. The precise determination of complete phonon spectra and their corresponding interatomic force constants continues to present substantial computational challenges, particularly in architecturally complex material systems. In this study, using graphene as a prototypical system, theoretical derivation of the phonon dispersion relations is presented through rigorous lattice dynamics formalism. The first- through eighth-nearest-neighbor force constants in the dynamical matrix are systematically determined via a self-consistent iterative genetic algorithm optimization framework. These derived parameters are further systematically validated through density functional theory simulations. The optimized interatomic force constants demonstrate remarkable fidelity in reproducing both the acoustic and optical phonon branches across the entire Brillouin zone, thereby establishing a comprehensive theoretical foundation for predictive calculations of temperature-dependent thermodynamic properties. The developed genetic algorithm optimization methodology shows significant transferability to diverse material systems, enabling precise alignment with inelastic neutron scattering and Raman spectroscopy measurements. This advancement provides a generalized computational tool for investigating lattice dynamics in complex material systems.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"63 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-03-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143723475","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":"Machine Learning-Based Optimization and Performance Enhancement of CH3NH3SnBr3 Perovskite Solar Cells with Different Charge Transport Materials Using SCAPS-1D and wxAMPS","authors":"Asadul Islam Shimul, M. A. Khan, Abu Rayhan, Avijit Ghosh","doi":"10.1002/adts.202500182","DOIUrl":"https://doi.org/10.1002/adts.202500182","url":null,"abstract":"Recent research focuses on enhancing the sustainability of perovskite solar cells (PSCs) by substituting lead with non-toxic materials, identifying tin-based perovskites such as CH₃NH₃SnBr₃ as a viable alternative. This study examines the efficacy of CH₃NH₃SnBr₃ as the absorber layer in conjunction with V₂O₅ as the hole transport layer (HTL) and several electron transport layers (ETLs), including C₆₀, IGZO, WS₂, and ZnSe. The study employs SCAPS-1D simulations to optimize parameters including doping concentration, thickness, and defect density, aiming to improve photovoltaic efficiency. The optimal configuration (FTO/WS₂/CH₃NH₃SnBr₃/V₂O₅/Au) attained a power conversion efficiency (PCE) of 33.54%, surpassing alternative ETL combinations. The results of the SCAPS-1D simulation are analyzed in comparison to those of the wxAMPS simulation. The machine learning model is developed to predict solar cell performance, achieving an accuracy of 82%. The findings underscore the significance of choosing appropriate ETL to enhance PSC efficiency and sustainability.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"21 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-03-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143695613","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}