Advanced Theory and Simulations最新文献

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Carbon Interstitial Diffusion in 3C‐SiC: Role of Charge‐State Transitions and Entropy 碳在3C - SiC中的间隙扩散:电荷态跃迁和熵的作用
IF 3.3 4区 工程技术
Advanced Theory and Simulations Pub Date : 2025-09-06 DOI: 10.1002/adts.202501088
Pan Deng, Xuanyu Jiang, Xiaodong Pi, Deren Yang, Tianqi Deng
{"title":"Carbon Interstitial Diffusion in 3C‐SiC: Role of Charge‐State Transitions and Entropy","authors":"Pan Deng, Xuanyu Jiang, Xiaodong Pi, Deren Yang, Tianqi Deng","doi":"10.1002/adts.202501088","DOIUrl":"https://doi.org/10.1002/adts.202501088","url":null,"abstract":"As a radiation‐resistant wide‐bandgap semiconductor, the self‐healing capability of 3C‐SiC is highly dependent on the diffusion of carbon interstitials (C<jats:sub>i</jats:sub>). However, understanding of the thermodynamic and kinetic behaviors of C<jats:sub>i</jats:sub> diffusion under various influencing factors remains limited. In this work, first‐principles calculations reveal a strong dependence of the diffusion free‐energy barrier on charge states, Fermi level, and temperature. The entropic effects on the diffusion process at finite temperatures are systematically explored using machine learning force field and enhanced sampling techniques. Notably, appropriate n‐type doping and entropic effects contribute to the suppression of free‐energy barrier for the C<jats:sub>i</jats:sub> diffusion process. A C<jats:sub>i</jats:sub> diffusion activation temperature diagram is constructed, taking into account charge‐state transitions and entropic contributions. Furthermore, the kinetic diffusion coefficients under different conditions are quantitatively evaluated. Major native point defects have also been assessed to clarify their role in promoting or inhibiting C<jats:sub>i</jats:sub> diffusion. These findings provide a fundamental understanding of the thermodynamic and kinetic behaviors of C<jats:sub>i</jats:sub> diffusion, offering physical insights into the defect evolution in 3C‐SiC.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"35 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-09-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145002867","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Photoionization Cross‐Section in Tetrapod Quantum Dots: Impact of Pressure, Temperature, and Polarization Direction 四足量子点的光电离截面:压力、温度和极化方向的影响
IF 3.3 4区 工程技术
Advanced Theory and Simulations Pub Date : 2025-09-03 DOI: 10.1002/adts.202501286
A. Ed‐Dahmouny, H. M. Althib, A. Alkhaldi, A. El Kharrim, M. Jaouane, R. Arraoui, A. Fakkahi, N. Zeiri, A. Sali, C. A. Duque
{"title":"Photoionization Cross‐Section in Tetrapod Quantum Dots: Impact of Pressure, Temperature, and Polarization Direction","authors":"A. Ed‐Dahmouny, H. M. Althib, A. Alkhaldi, A. El Kharrim, M. Jaouane, R. Arraoui, A. Fakkahi, N. Zeiri, A. Sali, C. A. Duque","doi":"10.1002/adts.202501286","DOIUrl":"https://doi.org/10.1002/adts.202501286","url":null,"abstract":"This study investigates the photoionization cross‐section (PCS) in GaAs‐Ga<jats:sub>0.7</jats:sub>Al<jats:sub>0.3</jats:sub>As core–shell tetrapod quantum dot (CSTQD), elucidating its dependence on temperature, hydrostatic pressure, and polarization direction of incoming light. The intrinsic asymmetry of these nanostructures breaks rotational symmetry, rendering polarization dependence a critical parameter. Utilizing a theoretical framework rooted in the effective mass approximation (EMA) and numerical simulations performed with the finite element method (FEM), the electronic states are rigorously analyzed. The analysis extends to their influence on the binding energies (BEs) of the ground and first excited states, alongside the spatial distribution of electron probability densities within the nanostructure. Subsequently, the PCS variation across a range of pressures, temperatures, polarization directions, and impurity positions is systematically examined. The findings reveal that elevated temperature and pressure profoundly impact both the energy levels and the PCS for the two transitions under investigation. Specifically, the PCS undergoes a discernible blue shift (toward higher energies) with increasing pressure. Crucially, the PCS exhibits pronounced anisotropy concerning the polarization angle. This directional sensitivity underscores promising applications in polarization‐selective optoelectronic devices and provides fundamental insights for the precise tuning of quantum dot‐based photodetectors and sensors.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"32 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-09-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144930864","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
A Rule‐Based Server Activation Strategy for Dynamic Load Balancing and Energy Efficiency in Data Centers 基于规则的数据中心动态负载平衡和能源效率服务器激活策略
IF 3.3 4区 工程技术
Advanced Theory and Simulations Pub Date : 2025-09-01 DOI: 10.1002/adts.202500838
Zafer Ayaz, Muhammed Emin Yüksel
{"title":"A Rule‐Based Server Activation Strategy for Dynamic Load Balancing and Energy Efficiency in Data Centers","authors":"Zafer Ayaz, Muhammed Emin Yüksel","doi":"10.1002/adts.202500838","DOIUrl":"https://doi.org/10.1002/adts.202500838","url":null,"abstract":"The energy costs of the information services offered in data centers stand out as one of the most significant expense items. This study proposes an innovative load balance methodology that aims to reduce the energy consumption of load balancing systems serving in data centers through dynamic server management. While traditional load balancing servers have a structure that consumes energy continuously, the proposed methodology offers a system design that activates servers only when needed. This experimentally designed system consists of an administrator server and three application servers. The administrator server analyzes the instantaneous CPU utilization information from the application servers, evaluates the load trends, and activates or deactivates the servers according to the determined threshold values. At this stage, the decision to include or remove application servers from the system is made with a “rule‐based” decision system. In the study, applications are made with four different CPU utilization threshold values, 50%, 60%, 70%, and 80%, and the system's energy consumption is monitored. The findings show that the proposed methodology provides the highest efficiency at the highest threshold and has significant potential in terms of energy efficiency; thus, the proposed methodology can be a promising method for developing energy efficiency strategies in data centers.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"45 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144927852","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
High‐Throughput Calculation and Machine Learning‐Assisted Prediction of the Mechanical Properties of Refractory Multi‐Principal Element Alloys 高通量计算和机器学习辅助预测难熔多主元素合金的力学性能
IF 3.3 4区 工程技术
Advanced Theory and Simulations Pub Date : 2025-08-31 DOI: 10.1002/adts.202500784
Chengchen Jin, Kai Xiong, Zhongqian Lv, Congtao Luo, Hui Fang, Jiankang Zhang, Aimin Zhang, Shunmeng Zhang, Yong Mao, Yingwu Wang
{"title":"High‐Throughput Calculation and Machine Learning‐Assisted Prediction of the Mechanical Properties of Refractory Multi‐Principal Element Alloys","authors":"Chengchen Jin, Kai Xiong, Zhongqian Lv, Congtao Luo, Hui Fang, Jiankang Zhang, Aimin Zhang, Shunmeng Zhang, Yong Mao, Yingwu Wang","doi":"10.1002/adts.202500784","DOIUrl":"https://doi.org/10.1002/adts.202500784","url":null,"abstract":"Refractory multi‐principal element alloys (RMPEAs) are promising materials for high‐temperature applications due to their exceptional mechanical stability, yet their vast compositional space poses challenges for efficient design. To address this challenge, this study introduces a novel computational framework integrating high‐throughput Exact Muffin‐Tin Orbitals with Coherent Potential Approximation (EMTO‐CPA) calculations, Copula entropy‐based feature selection, and machine learning (ML) to accelerate RMPEA development. Focusing on V‐Nb‐Ta ternary alloys, a comprehensive dataset of elastic properties for 4485 different compositions is constructed using EMTO‐CPA, achieving accuracy comparable to traditional the special quasi‐random structure (SQS) methods with significantly reduced computational cost. A Random Forest ML model, trained on Copula entropy‐selected features, predicted elastic constants (<jats:italic>C</jats:italic><jats:sub>11</jats:sub>, <jats:italic>C</jats:italic><jats:sub>12</jats:sub>, <jats:italic>E</jats:italic>) with high accuracy (R<jats:sup>2</jats:sup> &gt; 92%), and <jats:italic>C</jats:italic><jats:sub>44</jats:sub> with good accuracy (R<jats:sup>2</jats:sup> ≈ 88%). Experimental synthesis and characterization of selected V‐Nb‐Ta alloys validated the predictions, confirming the trend of elastic modulus with varying Ta content. This integrated approach not only overcomes the limitations of conventional computational methods but also provides a scalable pipeline for designing RMPEAs tailored for extreme environments.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"36 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-08-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144920683","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
A Smart Intelligent Internet of Things Framework for Predicting Mental Health 预测心理健康的智能物联网框架
IF 3.3 4区 工程技术
Advanced Theory and Simulations Pub Date : 2025-08-31 DOI: 10.1002/adts.202500048
B. Nancharaiah, Lakshmi Sevukamoorthy, Bhavya G, T. M. Sathish Kumar, T. R. Vijaya Lakshmi, Swapna Siddamsetti
{"title":"A Smart Intelligent Internet of Things Framework for Predicting Mental Health","authors":"B. Nancharaiah, Lakshmi Sevukamoorthy, Bhavya G, T. M. Sathish Kumar, T. R. Vijaya Lakshmi, Swapna Siddamsetti","doi":"10.1002/adts.202500048","DOIUrl":"https://doi.org/10.1002/adts.202500048","url":null,"abstract":"Crohn's disease is a chronic inflammatory condition affecting the gastrointestinal tract, and it presents significant challenges in both diagnosis and management due to its complex and multifactorial causes. Early identification of Crohn's disease is crucial, as it can lead to timely interventions, improve patient outcomes, and reduce healthcare costs. This study aims to develop predictive models using advanced analytics, machine learning (ML), and clinical data to identify individuals at risk for Crohn's disease.The proposed framework integrates a variety of data sources, including genetic predispositions, microbiome profiles, environmental factors, and clinical markers such as inflammatory biomarkers, endoscopic findings, and patient‐reported symptoms. We employed supervised ML algorithms, including random forests, support vector machines (SVM), and deep learning models, to analyze retrospective datasets from multiple cohorts.The results indicate that these predictive models can achieve high sensitivity and specificity in identifying early‐onset Crohn's disease. Key predictors identified include specific genetic mutations (e.g., NOD2/CARD15), imbalances in gut microbiota, and elevated levels of C‐reactive protein (CRP).A pair of knee x‐ray pictures obtained from the Kaggle website are utilised to assess the proposed ZMPPM. Finally, the performance is evaluated based on metrics like accuracy, F1‐score, recall, precision, specificity and error rate. The model attained an excellent accuracy of 99% with relatively minor error.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"32 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-08-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144930470","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Substrate‐Restricted Asymmetric Evolution of Solid‐State Nanopores 衬底限制的固体纳米孔不对称演化
IF 3.3 4区 工程技术
Advanced Theory and Simulations Pub Date : 2025-08-30 DOI: 10.1002/adts.202501098
Hongshuai Liu, Mingzhi Yu, Da Qu, Fengzhou Fang, Jufan Zhang
{"title":"Substrate‐Restricted Asymmetric Evolution of Solid‐State Nanopores","authors":"Hongshuai Liu, Mingzhi Yu, Da Qu, Fengzhou Fang, Jufan Zhang","doi":"10.1002/adts.202501098","DOIUrl":"https://doi.org/10.1002/adts.202501098","url":null,"abstract":"Nanopore evolution theories predict symmetrical expansion or shrinkage by changing free surface energy. Here, a substrate‐restricted regime is uncovered where this criterion fails: in a substrate‐supported ultrathin film, nanopores shrink universally regardless of initial size. Through in situ annealing and cross‐sectional STEM characterization, asymmetric pore dynamics are revealed ‐ top expansion and bottom shrinkage, with a minimum aperture reduced and forming a conical geometry. Such inhomogeneous variation is proposed to be driven by substrate‐restricted molecular migration, following an energy potential gradient along the nanopore channel, distinct from the equilibrium evolution. A generalized kinetics model identifies substrate confinement as an independent variable, establishing a thickness‐dependent critical radius, validated across both single pores and pore arrays. This redefines nanopore evolution in confined systems, with broad avenues for tunable nanoscale interface design.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"9 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-08-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144920684","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Inorganic Cs2TeI6/Cs2AgInBr6 Dual‐Absorber Perovskite Solar Cells: SCAPS‐1D Optimization and Multiple Machine Learning Comparison Analysis 无机Cs2TeI6/Cs2AgInBr6双吸收钙钛矿太阳能电池:SCAPS - 1D优化和多机器学习比较分析
IF 3.3 4区 工程技术
Advanced Theory and Simulations Pub Date : 2025-08-29 DOI: 10.1002/adts.202500939
Xiangde Li, Dian Jin, Haoyu Wang, Jiang Zhao
{"title":"Inorganic Cs2TeI6/Cs2AgInBr6 Dual‐Absorber Perovskite Solar Cells: SCAPS‐1D Optimization and Multiple Machine Learning Comparison Analysis","authors":"Xiangde Li, Dian Jin, Haoyu Wang, Jiang Zhao","doi":"10.1002/adts.202500939","DOIUrl":"https://doi.org/10.1002/adts.202500939","url":null,"abstract":"Perovskite solar cells (PSCs) have garnered sustained focus of the academic researchers owing to their exceptional light‐harvesting capabilities and solution manufacturing fabrications. Here, nontoxic inorganic materials Cs<jats:sub>2</jats:sub>TeI<jats:sub>6</jats:sub> and Cs<jats:sub>2</jats:sub>AgInBr<jats:sub>6</jats:sub> (CAIB) are employed as a dual‐absorber layer, which enhances the spectral range, while accelerating the extraction efficiency of carriers through the distribution of space charges, with an initial power conversion efficiency (PCE) of 10.99%. On a Solar Cell Capacitance Simulator in One Dimension (SCAPS‐1D) platform, after an in‐depth examination the bulk defect density, the interface defect density, the bandgap, and the thickness of the absorber layer, an exciting PCE at 31.60% is achieved, with the back electrode substituted by high‐efficiency and durable carbon. Afterward, incorporating realistic radiative recombination and resistance effects, PCE is refined to 24.70% with enhanced experimental feasibility. Notably, the proposed PSC demonstrates exceptional property in temperature and illumination evaluations, followed by discussions of capacitance. Furthermore, five algorithms are employed to construct models of PSC, striving to accurately represent the relationship between various property parameters and certain indicators of the absorber layer. Among them, eXtreme gradient boosting is identified as the most appropriate algorithm, with CAIB layer defect density dominating PCE, providing the optimal optimization strategy for future PSC designers.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"164 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-08-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144919236","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Advanced ANN‐LMB Modeling of Malaria Transmission with Vaccination and Neurological Disability Dynamics 基于疫苗接种和神经功能障碍动力学的疟疾传播高级ANN - LMB模型
IF 3.3 4区 工程技术
Advanced Theory and Simulations Pub Date : 2025-08-27 DOI: 10.1002/adts.202501124
Rahat Zarin, Kamel Guedri, Basim M. Makhdoum, Hatoon A. Niyazi, Hamiden Abd El‐Wahed Khalifa
{"title":"Advanced ANN‐LMB Modeling of Malaria Transmission with Vaccination and Neurological Disability Dynamics","authors":"Rahat Zarin, Kamel Guedri, Basim M. Makhdoum, Hatoon A. Niyazi, Hamiden Abd El‐Wahed Khalifa","doi":"10.1002/adts.202501124","DOIUrl":"https://doi.org/10.1002/adts.202501124","url":null,"abstract":"Malaria remains a persistent public health challenge in endemic regions, where high transmission rates and limited intervention coverage contribute to significant morbidity and mortality. Among its severe forms, cerebral malaria caused by <jats:italic>Plasmodium falciparum</jats:italic> is a leading cause of long‐term neurological disability, especially in children. In this study, a modified SITRM‐based compartmental model is developed that integrates vaccination dynamics and a disability progression parameter (), along with treatment failure, reinfection, and awareness‐driven behavioral changes. A comprehensive mathematical analysis establishes the local stability of the disease‐free equilibrium (DFE) under suitable conditions. To simulate the nonlinear dynamics of the model efficiently and accurately, an Artificial Neural Network (ANN) trained via the Levenberg‐Marquardt Backpropagation (LMB) algorithm is employed. The ANN is trained on numerical solutions generated by the classical RK4 method, using a data split of 85% for training, 10% for validation, and 5% for testing. Across multiple case scenarios, including DFE, endemic equilibrium, and sensitivity to key epidemiological parameters, the ANN achieves consistently low mean squared errors (MSEs) ranging from to , with regression coefficients approaching unity (). The ANN predictions demonstrate excellent agreement with reference solutions and maintain low absolute errors across all compartments. These findings underscore the effectiveness of the ANN‐LMB framework in modeling malaria dynamics and predicting severe outcomes, including neurological disability, thereby offering valuable insights for optimizing vaccination strategies and disability‐focused public health interventions.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"9 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-08-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144906482","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Density Functional Theory Study on the Impact of External Magnetic Fields on the Photocatalytic Properties of Metal‐Doped Titanium Dioxide 外磁场对金属掺杂二氧化钛光催化性能影响的密度泛函理论研究
IF 3.3 4区 工程技术
Advanced Theory and Simulations Pub Date : 2025-08-27 DOI: 10.1002/adts.202501174
Pengsheng Liu, Xiaoan Mao
{"title":"Density Functional Theory Study on the Impact of External Magnetic Fields on the Photocatalytic Properties of Metal‐Doped Titanium Dioxide","authors":"Pengsheng Liu, Xiaoan Mao","doi":"10.1002/adts.202501174","DOIUrl":"https://doi.org/10.1002/adts.202501174","url":null,"abstract":"Home‐made pure TiO<jats:sub>2</jats:sub>, Fe/TiO<jats:sub>2</jats:sub>, Co/TiO<jats:sub>2</jats:sub>, Cr/TiO<jats:sub>2</jats:sub>, Cu/TiO<jats:sub>2</jats:sub> and Mn/TiO<jats:sub>2</jats:sub> were tested for methylene blue degradation under UV light with a 0.1 T magnetic field (MF). Fe/TiO<jats:sub>2</jats:sub> showed the greatest improvement, with moderate effects for pure, Cu‐ and Mn‐doped samples, while Co‐ and Cr‐doping reduced degradation. Mechanisms were explored using DFT+U (PBE functional, VASP code) computation. DOS patterns indicates noticeable spin polarization as transition metals are doped into lattice and various degrees of bandgap decrease and the introduction of new bands within the bandgap region. The charge density patterns indicated that the doped transition metals can form new recombination centers to inhibit the electron and hole recombination. Optical properties simulations estimated photocatalytic performance through dielectric function, Cu/TiO<jats:sub>2</jats:sub> stands out with the highest dielectric constant, suggesting its superior potential for light absorption. According to the spin density results, Cu/TiO<jats:sub>2</jats:sub>, Fe/TiO<jats:sub>2</jats:sub>, and Mn/TiO<jats:sub>2</jats:sub> showed the highest potential of being affected by an external magnetic field, consistent with the experimental findings of enhanced photo degradation in the presence of an external MF. This research aims to elucidate the mechanisms of the external magnetic field effect on photocatalysis at the electron level.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"53 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-08-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144910733","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Twin Octagonal‐Graphene: A New Two‐Dimensional Semiconducting Carbon with Intriguing Features 双八角形石墨烯:一种具有有趣特征的新型二维半导体碳
IF 3.3 4区 工程技术
Advanced Theory and Simulations Pub Date : 2025-08-23 DOI: 10.1002/adts.202500875
Debaprem Bhattacharya, Debnarayan Jana
{"title":"Twin Octagonal‐Graphene: A New Two‐Dimensional Semiconducting Carbon with Intriguing Features","authors":"Debaprem Bhattacharya, Debnarayan Jana","doi":"10.1002/adts.202500875","DOIUrl":"https://doi.org/10.1002/adts.202500875","url":null,"abstract":"Earlier and recent findings on 2D carbon allotropes have advocated that a free standing 2D carbon form where atoms are distributed in different planes have mostly manifested themselves as semiconducting carbon allotropes. In this work, Twin Octagonal‐graphene is proposed which is a hybridized 2D semiconducting form of carbon in symmetry class where the carbon atoms are distributed in three planes. This material satisfies all stability conditions and expresses direct band gap of 1.14 eV in its band structure at the gamma point in the first Brillouin zone. The material belongs to the class of elastically soft and anisotropic category. It is observed that the material can uniquely undergo change in its electronic behavior under strain from semiconducting to metallic to semimetallic form within a range of equi‐biaxial strain without undergoing any change in its morphology. However, further increase in strain transforms the material into another stable direct semiconductor of different morphology within 10% compressive strain. The hole mobility of the original material under the acoustic–phonon approximation has been found to be ten times higher than the electron mobility of this material. The optical properties of the material for different polarization render extremely interesting features. The material has potential application in electronics, sensor, infrared detectors, night vision devices, thermophotovoltaics and optical materials.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"45 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-08-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144898313","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
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