Advanced Theory and Simulations最新文献

{"title":"Lone Pair-Electrons- and Aromaticity-Dependent Optical Nonlinearity Responses of (ƞ5-Cp)Fe(η5-P5), Fe(ƞ5-P5)2, and [Fe(η4-P4)2]2− Ferrocene Analogs","authors":"Nabil Omri, Yuxiang Bu","doi":"10.1002/adts.202400906","DOIUrl":"https://doi.org/10.1002/adts.202400906","url":null,"abstract":"Driven by their unique electronic structures and geometries, quantum chemistry and wavefunction analyses are conducted to explore the effects of aromaticity and lone pair-electrons on the linear and nonlinear optical (NLO) responses of four ferrocene analogs. Aromaticity indicators reveal that the stability of (<i>η</i>⁵-Cp)Fe(<i>η</i>⁵-P₅) and [Fe(<i>η</i>⁴-P₄)₂]²⁻ is primarily due to their σ-aromaticity. In contrast, Fe(<i>η</i>⁵-P₅)₂ exhibits π-aromaticity, characterized by significant diamagnetic ring currents and electron delocalization facilitated by both out-of-plane and in-plane π-conjugation, distinguishing it from planar systems like C18. Fe(<i>η</i>⁵-P₅)₂, with the largest surface area (234.60 Ų), displays the strongest van der Waals (vdW) attraction in its central region (−0.95 kcal/mol), surpassing that of [Fe(<i>η</i>⁴-P₄)₂]²⁻. Further analysis of second-order NLO responses underscores the critical role of <i>cyclo P</i>₄ and <i>cyclo P</i>₅ lone pair-electrons in enhancing polarization anisotropy and optical nonlinearity. Fe(<i>η</i>⁵-P₅)₂ achieves maximum NLO dispersion at <i>γ</i>_xxxx(<i>λ</i> = 588 nm), showing a 12-fold increase over Fe(<i>ƞ</i>⁵-Cp)₂ in the static regime. Real-space function analyses, hyperpolarizability density, and tensor maps further support these findings, emphasizing the potential of <i>cyclo P</i>₅ lone pair-electrons for the development of high-performance NLO materials.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"25 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2024-11-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142753107","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 Guided Discovery of Non-Linear Optical Materials","authors":"Sownyak Mondal, Raheel Hammad","doi":"10.1002/adts.202400463","DOIUrl":"https://doi.org/10.1002/adts.202400463","url":null,"abstract":"Nonlinear optical(NLO) materials are crucial in achieving desired frequencies in solid-state lasers. So far, new NLO materials have been discovered using high-throughput calculations or chemical intuition. This study demonstrates the effectiveness of utilizing a high refractive index as a proxy for a high second harmonic generation(SHG) coefficient. It also emphasizes the importance of hardness in screening balanced NLO materials. Two machine learning models are developed to predict refractive indices and Vickers hardness. By applying these models to the OQMD database, potential NLO candidates are identified based on non-centrosymmetricity, refractive index, hardness value, and bandgap properties. These findings are validated using density functional theory(DFT) calculations. Notably, this approach successfully identifies several already established NLO materials, reinforcing the validity of the methodology.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"259 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2024-11-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142753111","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":"Ferrocene Appended Linear Chromophores for Aggregation-Induced Emission (AIE) and Nonlinear Optics (NLO): Combined Experimental and Theoretical Studies","authors":"Vadakkalur Sampath Chithra, Nallasamy Palanisami","doi":"10.1002/adts.202400578","DOIUrl":"https://doi.org/10.1002/adts.202400578","url":null,"abstract":"New nonlinear optical (NLO)-active chromophores, featuring phenyl and methoxy phenyl substitutions at the D-π-A motif [(Fc-C(C₆H₄-R) = CH-CH = C(CN)-C₆H₄-Br)] [R = H (<b>1</b>), OCH₃ (<b>2</b>)] are synthesized and structurally analyzed. Chromophore <b>2</b> crystallized in a triclinic system (P-1), consistent with DFT-optimized structures. Non-covalent interactions in the crystal packing suppress antiparallel alignment, enhancing SHG efficiencies. Molecular electrostatic potential (MEP) maps reveal structure-property relationship and electronic communication between donor–acceptor moieties. Both chromophores exhibit suppressed emission in solution due to twisted intramolecular charge transfer (TICT) facilitated by the cyano vinylene group. However, Upon aggregation-induced emission in a THF/H₂O mixture, fluorescence significantly increases, attributed to restricted intramolecular rotation (RIR). Second Harmonic Generation (SHG) efficiencies, measured using the Kurtz–Perry powder technique with potassium dihydrogen phosphate (KDP) as a reference, show chromophore <b>2</b> is 1.1 times higher efficiency than chromophore <b>1</b>. Density functional theory (DFT) derived hyperpolarizability values follow this trend, with chromophore <b>2</b> (<i>β₀</i> = 40.39 × 10⁻³⁰ esu in B3LYP functional) surpassing chromophore <b>1</b>. DFT and time-dependent density functional theory (TD-DFT) calculations employing B3LYP, CAM-B3LYP, and LC-BLYP functionals determined second-order nonlinear optical parameters, B3LYP and CAM-B3LYP produced values with minimal differences and a close correlation with the experimental results.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"186 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2024-11-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142696575","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":"A Physics-Driven GraphSAGE Method for Physical Field Simulations Described by Partial Differential Equations","authors":"Hang Hu, Sidi Wu, Guoxiong Cai, Na Liu","doi":"10.1002/adts.202400589","DOIUrl":"https://doi.org/10.1002/adts.202400589","url":null,"abstract":"Physics-informed neural networks (PINNs) have successfully addressed various computational physics problems based on partial differential equations (PDEs). However, while tackling issues related to irregularities like singularities and oscillations, trained solutions usually suffer low accuracy. In addition, most current works only offer the trained solution for predetermined input parameters. If any change occurs in input parameters, transfer learning or retraining is required, and traditional numerical techniques also need recomputation. In this work, a physics-driven GraphSAGE approach (PD-GraphSAGE) based on the Galerkin method and piecewise polynomial nodal basis functions is presented to solve computational problems governed by irregular PDEs and to develop parametric PDE surrogate models. This approach employs graph representations of physical domains, thereby reducing the demands for evaluated points due to local refinement. A distance-related edge feature and a feature mapping strategy are devised to help training and convergence for singularity and oscillation situations, respectively. The merits of the proposed method are demonstrated through a couple of cases. Moreover, the robust PDE surrogate model for heat conduction problems parameterized by the Gaussian random field source is successfully established, which not only provides the solution accurately but is several times faster than the finite element method in the experiments.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"26 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2024-11-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142696573","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":"Role of Ag Nanowires: MXenes in Optimizing Flexible, Semitransparent Bifacial Inverted Perovskite Solar Cells for Building-Integrated Photovoltaics: A SCAPS-1D Modeling Approach","authors":"Hussain J. Alathlawi, Selma Rabhi, Tarak Hidouri, Hind Adawi, Fadiyah A. Makin, Amani A. Alsam","doi":"10.1002/adts.202401004","DOIUrl":"https://doi.org/10.1002/adts.202401004","url":null,"abstract":"Semi-transparent perovskite solar cells (ST-PSCs) offer a promising pathway for use in building integrated photovoltaic (BIPV) systems instead of conventional panels’ roofs. Furthermore, their potential for bifacial operation, allowing light absorption from both sides, creates new opportunities for their integration as solar cells windows, and greatly improves energy harvesting capacities. This combination of bifaciality and flexibility enhances their efficiency and adaptability, making them well-suited for integration into various architectural elements. Herein, in this study, the performance of 40 different configurations of bifacial flexible semi-transparent inverted perovskite solar cells (BF-STIPSCs) is explored. Using SCAPS-1D (version 3.3.11), a 3D-perovskite (PVK) absorber layer is modeled and combined with polymer-based electron transport layers (ETLs) such as C₆₀ and BCP, along with innovative hole transport layers (HTLs) including D-PBTTT-14, Me-4PACz, NiOx, PANI, Poly-TPD, PATAA, SrCuO₂, V₂O₅. Various transparent conductive oxides (TCOs) including IWO, ITO, and FTO, and flexible substrates such as silver nanowires (AgNWs) with two-dimensional transition carbide (MXene: T₂CF₂) are also examined for their effects on the cells' bifaciality, transparency, and stability. Among the configurations, PET/Ag NWs:MXenes /SrCuO₂/(FAPbI₃)_0.95(MAPbBr₃)_0.05/C₆₀/BCP/FTO is identified as a high-performance structure, achieving a power conversion efficiency (PCE) of ≈26%, along with enhanced resilience to temperature variations. These results hold great promise for the integration of perovskite-based semitransparent bifacial flexible solar cells into real-world applications.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"13 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2024-11-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142690769","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-Learned Modeling for Accelerating Organic Solvent Design in Metal-Ion Batteries","authors":"Wiwittawin Sukmas, Jiaqian Qin, Rungroj Chanajaree","doi":"10.1002/adts.202401048","DOIUrl":"https://doi.org/10.1002/adts.202401048","url":null,"abstract":"Organic solvents offer a promising avenue for enhancing metal-ion battery performance, for instance, in suppressing dendritic formation. To expedite the discovery of optimal electrolyte formulations, this study integrates density functional theory calculations with machine learning to accurately predict binding energies between metal ions and organic solvents. Leveraging a vast dataset of over 300 organic molecules, an extra trees regressor model is developed and demonstrated to exhibit exceptional predictive capabilities. The model's performance is underscored by its high &lt;span data-altimg=\"/cms/asset/8052b7fa-7480-4fd8-8049-3a5c19f31eed/adts202401048-math-0001.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/adts202401048-math-0001.png\"&gt;&lt;mjx-semantics&gt;&lt;mjx-msup data-semantic-children=\"0,1\" data-semantic- data-semantic-role=\"latinletter\" data-semantic-speech=\"normal upper R squared\" data-semantic-type=\"superscript\"&gt;&lt;mjx-mi data-semantic-annotation=\"clearspeak:simple\" data-semantic-font=\"normal\" 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: 0.363em;\"&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-msup&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:adts202401048:adts202401048-math-0001\" display=\"inline\" location=\"graphic/adts202401048-math-0001.png\" xmlns=\"http://www.w3.org/1998/Math/MathML\"&gt;&lt;semantics&gt;&lt;msup data-semantic-=\"\" data-semantic-children=\"0,1\" data-semantic-role=\"latinletter\" data-semantic-speech=\"normal upper R squared\" data-semantic-type=\"superscript\"&gt;&lt;mi data-semantic-=\"\" data-semantic-annotation=\"clearspeak:simple\" data-semantic-font=\"normal\" data-semantic-parent=\"2\" data-semantic-role=\"latinletter\" data-semantic-type=\"identifier\" mathvariant=\"normal\"&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;2&lt;/mn&gt;&lt;/msup&gt;${rm R}^2$&lt;/annotation&gt;&lt;/semantics&gt;&lt;/math&gt;&lt;/mjx-assistive-mml&gt;&lt;/mjx-container&gt; values on both validation and test sets. Key descriptors contributing to the model's accuracy include the number of valence electrons in the metal ion, the atomic number of the metal ion, and features associated with the van der Waals surface. By applying the trained model to a dataset of up to 20 000 unseen organic molecules, potential high-performance electrolyte additives are identified. Notably, &lt;span data-altimg=\"/cms/asset/37ae52ad-20b3-45d4-9331-e98e1e71d5b3/adts2024010","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"13 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2024-11-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142670411","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":"Topology Optimization Enabled High Performance and Easy-to-Fabricate Hybrid Photonic Crystals","authors":"Tianyu Zhang, Weibai Li, Baohua Jia, Xiaodong Huang","doi":"10.1002/adts.202400893","DOIUrl":"https://doi.org/10.1002/adts.202400893","url":null,"abstract":"Photonic crystals (PtCs) can confine and guide electromagnetic waves within specific frequency ranges, forming the foundation for promising optical applications. To numerically design PtCs with broad bandgaps, materials with high dielectric constants are favored. However, fabricating these high dielectric constant materials into microstructures is extremely challenging and it suffers from limitation of low fabricating resolution. To address this problem, this paper proposes hybrid microstructures composed of an easy-to-fabricate core and a high dielectric constant coating layer, which leverages the strength of both materials. This paper establishes a topology optimization algorithm to generate these PtCs with maximized bandgaps. Numerical examples demonstrate the effectiveness of the proposed method in generating optimized unit cells for both transverse magnetic (TM) and transverse electric (TE) modes. The hybrid PtCs offer unprecedented opportunities for the fabrication of optical devices, encouraging further research on multimaterial optical systems and advanced optimization methods to explore photonic bandgap materials beyond those offered by the current photonic technology.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"36 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2024-11-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142645878","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":"Multifunctional Reconfigurable Vanadium Dioxide Integrated Metasurface for Reflection, Asymmetric Transmission and Cross-Polarization Conversion in Terahertz Region","authors":"Thi Quynh Hoa Nguyen, Thi Minh Nguyen","doi":"10.1002/adts.202400817","DOIUrl":"https://doi.org/10.1002/adts.202400817","url":null,"abstract":"Integrating reconfigurable and diverse functionalities into a single metasurface at terahertz (THz) frequencies is an emerging research topic that faces significant challenges. Here, a reconfigurable THz metasurface is proposed, offering diversified functionalities based on the phase transition of vanadium dioxide (&lt;span data-altimg=\"/cms/asset/7497fb8d-65c0-4e0d-9482-0db7710045f9/adts202400817-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/adts202400817-math-0001.png\"&gt;&lt;mjx-semantics&gt;&lt;mjx-msub data-semantic-children=\"0,1\" data-semantic- data-semantic-role=\"unknown\" data-semantic-speech=\"upper V upper O 2\" data-semantic-type=\"subscript\"&gt;&lt;mjx-mi data-semantic-font=\"normal\" data-semantic- data-semantic-parent=\"2\" data-semantic-role=\"unknown\" data-semantic-type=\"identifier\"&gt;&lt;mjx-c&gt;&lt;/mjx-c&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:adts202400817:adts202400817-math-0001\" display=\"inline\" location=\"graphic/adts202400817-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=\"unknown\" data-semantic-speech=\"upper V upper O 2\" data-semantic-type=\"subscript\"&gt;&lt;mi data-semantic-=\"\" data-semantic-font=\"normal\" data-semantic-parent=\"2\" data-semantic-role=\"unknown\" data-semantic-type=\"identifier\"&gt;VO&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;2&lt;/mn&gt;&lt;/msub&gt;${rm VO}_2$&lt;/annotation&gt;&lt;/semantics&gt;&lt;/math&gt;&lt;/mjx-assistive-mml&gt;&lt;/mjx-container&gt;). The proposed metasurface can switch from wideband reflection to wideband cross-polarization conversion (CPC) and asymmetric transmission (AT) for linearly polarized waves. When &lt;span data-altimg=\"/cms/asset/7a51d4ec-9d9d-4692-ad34-62480fe0daf3/adts202400817-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/adts202400817-math-0002.png\"&gt;&lt;mjx-semantics&gt;&lt;mjx-msub data-semantic-children=\"0,1\" data-semantic- data-semantic-role=\"unknown\" data-semantic-speech=\"upper V upper O 2\" data-semantic-type=\"subscript\"&gt;&lt;mjx-mi data-semantic-font=\"normal\" data-semantic- data-semantic-parent=\"2\" data-semantic-role=\"unknown\" data-semantic-type=\"identifier\"&gt;&lt;mjx-c&gt;&lt;/mjx-c&gt;&lt;mjx-c&gt;&lt;/mjx-c&gt;&lt;/mjx-mi&gt;","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"31 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2024-11-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142637869","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":"Pnictogen Atom Substitution to Modify the Electronic and Magnetic Properties of SiS2 Monolayer: A DFT Study","authors":"Nguyen Thi Han, J. Guerrero-Sanchez, D. M. Hoat","doi":"10.1002/adts.202400900","DOIUrl":"https://doi.org/10.1002/adts.202400900","url":null,"abstract":"The density functional theory (DFT) is employed to study the modulation of electronic and magnetic properties of &lt;span data-altimg=\"/cms/asset/58fb9189-d713-4d2d-be99-33ad60c5da8e/adts202400900-math-0003.png\"&gt;&lt;/span&gt;&lt;mjx-container ctxtmenu_counter=\"9\" 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/adts202400900-math-0003.png\"&gt;&lt;mjx-semantics&gt;&lt;mjx-msub data-semantic-children=\"0,1\" data-semantic- data-semantic-role=\"unknown\" data-semantic-speech=\"upper S i upper S 2\" data-semantic-type=\"subscript\"&gt;&lt;mjx-mi data-semantic-font=\"normal\" data-semantic- data-semantic-parent=\"2\" data-semantic-role=\"unknown\" data-semantic-type=\"identifier\"&gt;&lt;mjx-c&gt;&lt;/mjx-c&gt;&lt;mjx-c&gt;&lt;/mjx-c&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:adts202400900:adts202400900-math-0003\" display=\"inline\" location=\"graphic/adts202400900-math-0003.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=\"unknown\" data-semantic-speech=\"upper S i upper S 2\" data-semantic-type=\"subscript\"&gt;&lt;mi data-semantic-=\"\" data-semantic-font=\"normal\" data-semantic-parent=\"2\" data-semantic-role=\"unknown\" data-semantic-type=\"identifier\"&gt;SiS&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;2&lt;/mn&gt;&lt;/msub&gt;${rm SiS}_{2}$&lt;/annotation&gt;&lt;/semantics&gt;&lt;/math&gt;&lt;/mjx-assistive-mml&gt;&lt;/mjx-container&gt; monolayer through doping with pnictogen (P and As) atoms. &lt;span data-altimg=\"/cms/asset/2456b317-1617-4eaa-8fb2-e25536afcb33/adts202400900-math-0004.png\"&gt;&lt;/span&gt;&lt;mjx-container ctxtmenu_counter=\"10\" 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/adts202400900-math-0004.png\"&gt;&lt;mjx-semantics&gt;&lt;mjx-msub data-semantic-children=\"0,1\" data-semantic- data-semantic-role=\"unknown\" data-semantic-speech=\"upper S i upper S 2\" data-semantic-type=\"subscript\"&gt;&lt;mjx-mi data-semantic-font=\"normal\" data-semantic- data-semantic-parent=\"2\" data-semantic-role=\"unknown\" data-semantic-type=\"identifier\"&gt;&lt;mjx-c&gt;&lt;/mjx-c&gt;&lt;mjx-c&gt;&lt;/mjx-c&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;/mj","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"5 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2024-11-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142637517","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":"Masthead (Adv. Theory Simul. 11/2024)","authors":"","doi":"10.1002/adts.202470028","DOIUrl":"10.1002/adts.202470028","url":null,"abstract":"","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"7 11","pages":""},"PeriodicalIF":2.9,"publicationDate":"2024-11-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/adts.202470028","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142599921","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}