Advanced Theory and Simulations最新文献

{"title":"Wave Propagation in Functionally Graded Re-Entrant Lattice Structures Using the Dynamic Stiffness Method and Wittrick–Williams Algorithm","authors":"Mudit Mishra, Sandeep Kumar, Chandra Prakash Sharma, Ambuj Sharma","doi":"10.1002/adts.202500927","DOIUrl":"https://doi.org/10.1002/adts.202500927","url":null,"abstract":"Functionally graded materials (FGMs) enhance the mechanical performance of homogeneous materials, while architected periodic structures enable lightweight designs with superior properties. This study investigates wave propagation in functionally graded re-entrant lattice (FG-RL) structures, combining the advantages of FGMs and architected lattices. The unit cell comprises three Timoshenko beam elements made of FGMs, incorporating axial deformation material properties varying through the thickness according to power-law, exponential, and trigonometric gradation profiles. Wave propagation analysis is carried out using the dynamic stiffness method (DSM) coupled with the Floquet–Bloch theorem, and the resulting eigenvalue problem is solved via the Wittrick–Williams algorithm. Two modeling approaches are explored: assigning identical power-law indices to all beams, and using different indices for each beam. Results reveal that increasing the power-law index reduces wave speed and shifts the frequency range without altering the overall shape of the dispersion curves. Additionally, material heterogeneity within the unit cell introduces bandgaps. The accuracy of the proposed method is validated through comparisons with FEM and COMSOL Multiphysics results. This work highlights the effectiveness of FGMs in tuning wave propagation behavior and offers a reliable framework for the design of advanced lattice structures with customizable dynamic characteristics.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"59 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-10-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145241434","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":"Cross-Linking Matters: Atomistic Simulations of the Thermal Degradation of Polymethylsiloxanes","authors":"Mitchell Falgoust, Peter Kroll","doi":"10.1002/adts.202501437","DOIUrl":"https://doi.org/10.1002/adts.202501437","url":null,"abstract":"Utilizing an advanced machine-learning interatomic potential (MLIP) for Si─C─O─H, the thermal breakdown of polysiloxanes covering polymers from linear polydimethylsiloxane (PDMS) to highly networked polymethylsilsesquioxane (PMSQ), is investigated. The reactive simulations reveal that increasing cross-linking density enhances both thermal stability and ceramic yield after pyrolysis. Multiple pathways for forming siloxane oligomers are uncovered–pathways that depend on the number of unbranched units in the polymer. By simulating the release of gaseous species, the mass-retention profiles observed in experiments are reproduced: PMSQ exhibits the highest mass retention, while PDMS is prone to substantial mass loss. Non-isothermal simulations produce thermogravimetric studies and show that higher thermal stability and the peak of mass loss rate align with the degree of cross-linking. Moreover, these simulations enable a kinetic analysis of TGA data, yielding an activation energy for PDMS degradation that is consistent with literature values. Finally, it is shown that PDMS domains embedded within PMSQ matrices act as sacrificial templates, carving out nanoscale voids that give rise to tailored porosity in the final SiCO ceramics. Overall, the atomistic simulations provide insights into reaction mechanisms and validate experimental trends and offer predictive guidance for tuning preceramic polymers toward tailored ceramic yields and microstructures.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"107 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-10-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145241306","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":"Performance-Optimized Lead-Free Double Perovskites: A Comparative Study of (FA)2BiCuI6 and Cs2BiCuI6 Solar Cells","authors":"Nahid-Al Mahmud, Tao Zhang, Farhana Bari Sumona, Taufiqul Bari Tuhin, Yasir Iqbal, Md Ferdous Rahman, Yanzhang Geng","doi":"10.1002/adts.202501204","DOIUrl":"https://doi.org/10.1002/adts.202501204","url":null,"abstract":"The toxicity and instability of lead-based perovskite solar cells (PSCs) have intensified the need for eco-friendly alternatives that have driven research into lead-free options such as (FA)₂BiCuI₆ and Cs₂BiCuI₆-based double perovskites. An extensive computational analysis and performance optimization are executed via SCAPS-1D simulations. The photovoltaic performance of (FA)₂BiCuI₆ and Cs₂BiCuI₆-based solar cells has been evaluated using different electron and hole transport layer combinations. In this work, the photovoltaic performance optimization has been simulated across different HTL (CBTS, CFTS, GO) and ETL (SnS₂, In₂S₃₃, WS₂) combinations in the proposed device design to optimize power conversion efficiency. According to simulations, the optimized FTO/WS₂/Cs₂BiCuI₆/CBTS/Au architecture achieves a PCE of 27.57%, significantly higher than the 20.32% efficiency of the FTO/WS₂/(FA)₂BiCuI₆/CBTS/Au design. The implementation of bandgap grading in absorber layers boosts cell efficiencies to 20.61% and 27.94% by suppressing interfacial recombination. The investigation has been further analyzed for several critical parameters, focusing on absorber defect concentrations, generation-recombination rates, and temperature effects. These findings have driven significant progress in eco-friendly double perovskite solar cells (PSCs), improving efficiency and paving the way for widespread adoption.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"74 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-10-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145229356","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":"Determining the Potential of Maximum Entropy from Ab Initio Molecular Dynamics","authors":"Amanda S. Petersen, Thor K. Madsen, Theophilus K. Sarpey, Christian M. Schott, Elena L. Gubanova, Adrian V. Himmelreich, Aliaksandr S. Bandarenka, Jan Rossmeisl","doi":"10.1002/adts.202500958","DOIUrl":"https://doi.org/10.1002/adts.202500958","url":null,"abstract":"Understanding electrochemical interfaces at the atomic level is essential for optimizing catalytic performance in energy conversion and storage technologies. This study introduces a computational framework based on ab initio molecular dynamics (AIMD) simulations to predict the potential of maximum entropy (PME) a descriptor of electric double layer disorder and charge transfer efficiency. By integrating AIMD with the generalized computational hydrogen electrode, it is systematically investigated how electrolyte composition, cation identity, and pH effect the position of PME. The approach reproduces experimental shifts in PME for Au and Pt electrodes and provides unprecedented insights into the emergence of multiple PME values in mixed-cation systems. The findings challenge conventional models of electrolyte structuring by revealing the presence of multiple PME values within mixed-cation systems. This suggests a more complex interplay between cations, adsorbates, and interfacial disorder than previously assumed. The computational framework developed in this study provides a predictive tool for understanding these interactions, offering new strategies for tuning electrocatalytic activity.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"32 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-10-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145229357","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":"Thermal Stress Buffering of Flexible Thin‐Film Solar Cells Based on Machine Learning","authors":"Jiahao Yuan, Chunhao Shi, Zhichao Huang, Yang Gao, Min Wu, Min Qian, Yabin Yan","doi":"10.1002/adts.202501554","DOIUrl":"https://doi.org/10.1002/adts.202501554","url":null,"abstract":"This study primarily focuses on the design of a thermal buffer layer for flexible GaAs‐based thin‐film solar cells. By employing Abaqus thermodynamic cell array modeling, the investigation prioritizes the thermal Mises stress between the encapsulation layer and GaAs cell layer, where it is most critical. Through computational analysis of the thermal buffer layer, key parameters including the coefficients of thermal expansion (CTE) of the buffer material, the elastic modulus (E), and buffer layer thickness are identified as the principal factors effectively influencing thermal stress mitigation. Furthermore, a double gradient buffer layer is implemented to alleviate thermal mismatch, supported by extreme gradient boosting and an interpretive algorithm to determine CTE value of the second buffer layer as the most dominant factor. The thermal stress reduction predicted by the genetic algorithm (GA) is validated against the pre‐established simulation model in Abaqus. Subsequently, the material database is employed to identify similar optimized material combinations for investigation at other temperature points. This research provides valuable insights for the design of thermal buffer layers for solar cells.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"257 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-10-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145228781","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 Design of High‐Efficiency ZrS2/Perovskite Tandem Solar Cell via Bandgap and Current Matching Optimization","authors":"Nabin Kumar Shaw, Basudeba Maharana, Avijit Kumar, Shyamal Chatterjee","doi":"10.1002/adts.202501325","DOIUrl":"https://doi.org/10.1002/adts.202501325","url":null,"abstract":"Zirconium disulphide (ZrS<jats:sub>2</jats:sub>) homojunction solar cells are proposed as a sustainable top sub‐cell for effective perovskite tandem solar cell (TSC) for higher efficiency, and enhanced spectral utilization with a potential for low‐cost fabrication. The simulation shows that the two terminal (2T) ZrS<jats:sub>2</jats:sub> and CH<jats:sub>3</jats:sub>NH<jats:sub>3</jats:sub>SnI<jats:sub>3</jats:sub> (Methylammonium tin iodide) based tandem solar cells may provide optimal efficiency up to 37.20%. SCAPS‐1D software has been utilized to investigate the dependence of various parameters such as thickness, doping densities, and defect densities on the photovoltaic properties of the standalone sub‐cells. Specifically, bandgap of the perovskite layers is varied between 1.18 and 1.36 eV to investigate its effect on the performance of the cell. The current matching criteria to be ≈ 19.33 mA cm<jats:sup>−2</jats:sup>, at each point of the investigation has been checked, to get the perfectly matched ZrS<jats:sub>2</jats:sub>/CH<jats:sub>3</jats:sub>NH<jats:sub>3</jats:sub>SnI<jats:sub>3</jats:sub> tandem solar cell. The quantum efficiency (QE) versus wavelength curve confirms that the top ZrS<jats:sub>2</jats:sub> sub‐cell absorbs the shorter wavelength whereas the perovskite bottom sub‐cell absorbs the longer wavelength photons, promising a better utilization of most of the incident photons. This work provides a numerical justification for the experimental realization of 2T tandem solar cells with ZrS<jats:sub>2</jats:sub> as a top sub‐cell in perovskite TSCs for higher efficiencies.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"93 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-09-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145195041","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":"The Physical Model and Numerical Investigation of B‐Equations Based on Quintic Trigonometric B‐Spline Collocation Technique with Finite Difference and Crank‐Nicolson Schemes","authors":"Saumya Ranjan Jena, Itishree Sahu","doi":"10.1002/adts.202500537","DOIUrl":"https://doi.org/10.1002/adts.202500537","url":null,"abstract":"In order to construct physical models of B‐equations, such as nonlinear Camassa–Holm (CH), modified Camassa–Holm (MCH), Degasperis–Procesi (DP), and modified Degasperis–Procesi (MDP) equations that arise in shallow water waves, this paper provides a quintic trigonometric B‐spline function based on collocation and a finite difference scheme. For the spatial and temporal derivatives, discretization is accomplished using the trigonometric B‐spline function of degree five and the finite difference technique, respectively. The approximate results are contrasted with the analytical results and other published methods in the literature. Furthermore, it is demonstrated that the method is unconditionally stable with the von Neumann method and accurate to convergence with order . Four representative examples are provided to show the benefit of the suggested method. For some current physical difficulties, the suggested procedure is considered to be a very reliable alternative.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"3 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-09-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145195024","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 of Hepatitis B Virus Transmission With Vaccination, Treatment, and Memory Effects","authors":"Taruna Garg, Madhuchanda Rakshit, M. Manivel, Shyamsunder","doi":"10.1002/adts.202501358","DOIUrl":"https://doi.org/10.1002/adts.202501358","url":null,"abstract":"This study presents a comprehensive fractional-order compartmental model to analyze the transmission dynamics of the hepatitis B virus (HBV), incorporating the impacts of vaccination, treatment, and memory effects. Utilizing Caputo fractional derivatives, the model captures the hereditary and memory characteristics inherent in biological systems, offering a more realistic depiction of disease progression. The population is divided into various compartments, representing various stages of infection, immunity, treatment, and recovery. The model's mathematical rigor includes the derivation of the basic reproduction number &lt;span data-altimg=\"/cms/asset/0e80e9db-470d-49be-bc69-a0f7bca63224/adts70148-math-0001.png\"&gt;&lt;/span&gt;&lt;mjx-container ctxtmenu_counter=\"3\" 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/adts70148-math-0001.png\"&gt;&lt;mjx-semantics&gt;&lt;mjx-msub data-semantic-children=\"0,1\" data-semantic- data-semantic-role=\"latinletter\" data-semantic-speech=\"upper R 0\" data-semantic-type=\"subscript\"&gt;&lt;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\"&gt;&lt;mjx-c&gt;&lt;/mjx-c&gt;&lt;/mjx-mi&gt;&lt;mjx-script style=\"vertical-align: -0.15em;\"&gt;&lt;mjx-mn data-semantic-annotation=\"clearspeak:simple\" data-semantic-font=\"normal\" data-semantic- data-semantic-parent=\"2\" data-semantic-role=\"integer\" data-semantic-type=\"number\" size=\"s\"&gt;&lt;mjx-c&gt;&lt;/mjx-c&gt;&lt;/mjx-mn&gt;&lt;/mjx-script&gt;&lt;/mjx-msub&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:adts70148:adts70148-math-0001\" display=\"inline\" location=\"graphic/adts70148-math-0001.png\" xmlns=\"http://www.w3.org/1998/Math/MathML\"&gt;&lt;semantics&gt;&lt;msub data-semantic-=\"\" data-semantic-children=\"0,1\" data-semantic-role=\"latinletter\" data-semantic-speech=\"upper R 0\" data-semantic-type=\"subscript\"&gt;&lt;mi data-semantic-=\"\" data-semantic-annotation=\"clearspeak:simple\" data-semantic-font=\"italic\" data-semantic-parent=\"2\" data-semantic-role=\"latinletter\" data-semantic-type=\"identifier\"&gt;R&lt;/mi&gt;&lt;mn data-semantic-=\"\" data-semantic-annotation=\"clearspeak:simple\" data-semantic-font=\"normal\" data-semantic-parent=\"2\" data-semantic-role=\"integer\" data-semantic-type=\"number\"&gt;0&lt;/mn&gt;&lt;/msub&gt;$R_0$&lt;/annotation&gt;&lt;/semantics&gt;&lt;/math&gt;&lt;/mjx-assistive-mml&gt;&lt;/mjx-container&gt;, existence and uniqueness, and Hyers–Ulam stability of solutions. Sensitivity analysis highlights the influence of vaccination rate, recruitment rate, and vaccine efficacy on &lt;span data-altimg=\"/cms/asset/55ae6f5a-9040-4c14-bf91-58a2c4644032/adts70148-math-0002.png\"&gt;&lt;/span&gt;&lt;mjx-container ctxtmenu_counter=\"4\" 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/adts70148-math-0002.png\"&gt;","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"114 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-09-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145209722","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":"Thallium Nitride Nanosensors for Selective Detection of CO2, CO, NO, and BF3 Gases: Insights from Ab Initio Molecular Dynamics","authors":"Mandar Jatkar, Arpan Shah, Shubha Hegde, Tejas B G","doi":"10.1002/adts.202501198","DOIUrl":"https://doi.org/10.1002/adts.202501198","url":null,"abstract":"This study investigates the electronic properties of Thallium Nitride Nanoribbons (ThNNRs) in bare, pristine, and functionalized forms using density functional theory (DFT). The influence of nanoribbon width on structural stability and electronic characteristics is also examined. Bare ThNNRs exhibit metallic behavior with a zero bandgap, whereas pristine ThNNRs display semiconducting behavior, with their bandgap decreasing as the ribbon width increases. Functionalization with sensing molecules such as BF<jats:sub>3</jats:sub>, NO<jats:sub>2</jats:sub>, and CO<jats:sub>2</jats:sub> significantly alters the electronic response. In particular, NO<jats:sub>2</jats:sub>‐ and CO<jats:sub>2</jats:sub>‐functionalized ThNNRs undergo a semiconductor‐to‐metallic phase transition with increasing width. Sensitivity analysis reveals that sensitivity decreases with temperature, indicating an inverse relationship. Recovery time analysis shows that ThNNRs–BF<jats:sub>3</jats:sub> and ThNNRs–CO<jats:sub>2</jats:sub> configurations are minimally affected by temperature. In contrast, ThNNRs–NO<jats:sub>2</jats:sub> exhibits strong temperature dependence, with recovery times peaking at 34.13 s at 500 K. These findings demonstrate the tunable electronic properties of ThNNRs and underscore their potential in nanoelectronics and chemical sensing applications.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"12 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-09-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145195062","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":"Comparison of Voronoi Tessellation‐Derived and Molecular Dynamics‐Derived Atomistic Models of Polycrystalline Titania: A Computational Study of Structures, Band Structures, and Mechanical Properties","authors":"Takuma Okamoto, Keisuke Kameda, Hao Wang, Manabu Ihara, Sergei Manzhos","doi":"10.1002/adts.202501245","DOIUrl":"https://doi.org/10.1002/adts.202501245","url":null,"abstract":"Grain boundaries (GB) affect properties of polycrystalline ceramics, including mechanical and electronic properties. While often individual postulated GBs are considered in atomistic models, a distribution of GBs present in real ceramics should be accounted for. An often‐used method to build polycrystalline models is geometry‐based Voronoi tessellation. With it, random grain orientations generally obtain in atomistic models of GBs with non‐physically high Miller index grain surfaces. Recently, models of polycrystalline rutile TiO<jats:sub>2</jats:sub> were constructed with molecular dynamics (MD) using computational heat treatment, a procedurally nature‐like approach resulting in a distribution of GBs dominated by low‐index surfaces. It is important to understand the similarities and differences in GB‐affected properties with MD‐ and Voronoi tessellation‐based models for informed selection of an appropriate model for specific applications. Such a comparison is presented. Structural properties and the effect of grainy structures on mechanical properties and band structure are compared. High‐index surfaces prevalent in Voronoi structures lead to the formation of amorphous interlayers, and fracture stress is lower than with MD‐based structures. Band structures of GBs are analyzed in large‐scale electronic structure calculations. It is found that while low‐index surfaces do not result in trap states, high‐index surfaces and amorphous interlayers may introduce such states.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"71 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-09-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145195023","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}