Advanced Theory and Simulations最新文献_第3页

Self‐Referenced Guided Mode Resonance Biosensor Using 1D Titanium Dioxide Sub‐Wavelength Grating 使用1D二氧化钛亚波长光栅的自参考导模共振生物传感器

IF 3.3 4区工程技术

Advanced Theory and Simulations Pub Date : 2026-09-21 DOI: 10.1002/adts.70563

Rahul Kumar Gangwar, Sourabh Jain, Shikha Dwivedi, Arvind Kumar

{"title":"Self‐Referenced Guided Mode Resonance Biosensor Using 1D Titanium Dioxide Sub‐Wavelength Grating","authors":"Rahul Kumar Gangwar, Sourabh Jain, Shikha Dwivedi, Arvind Kumar","doi":"10.1002/adts.70563","DOIUrl":"https://doi.org/10.1002/adts.70563","url":null,"abstract":"A self‐referenced, highly sensitive one‐dimensional (1D) dielectric grating‐based optical sensor configured in the Kretschmann arrangement is proposed for biosensing applications. Numerical investigations using the finite element method (FEM) reveal that incorporating a titanium dioxide () grating onto a dielectric substrate substantially enhances sensing performance by exciting guided‐mode resonance at the waveguide–grating–external sensing medium interface. A comprehensive parametric study is carried out to systematically evaluate the influence of key structural parameters on the device's sensing characteristics. The proposed biosensor exhibits sensitivity values ranging from 714.28 nm/RIU to 1428.57 nm/RIU for different refractive index values corresponding to typical biological and cellular media (1.35 to 1.39), along with a detection resolution of RIU. These performance metrics indicate a marked improvement over conventional grating‐based biosensors reported previously. Overall, the findings highlight the strong potential of the proposed platform for advanced biochemical and clinical sensing applications.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"29 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2026-09-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149009794","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

Ultrawideband Multilayer Metal–MXene–Dielectric Solar Absorber: Numerical Design and Machine Learning–Driven Performance Prediction 超宽带多层金属- mxene介电太阳能吸收器：数值设计和机器学习驱动的性能预测

IF 3.3 4区工程技术

Advanced Theory and Simulations Pub Date : 2026-09-19 DOI: 10.1002/adts.70562

Sunil Lavadiya, Vishal Sorathiya, Ahmad Alghamdi, Abdullah G. Alharbi

{"title":"Ultrawideband Multilayer Metal–MXene–Dielectric Solar Absorber: Numerical Design and Machine Learning–Driven Performance Prediction","authors":"Sunil Lavadiya, Vishal Sorathiya, Ahmad Alghamdi, Abdullah G. Alharbi","doi":"10.1002/adts.70562","DOIUrl":"https://doi.org/10.1002/adts.70562","url":null,"abstract":"This work presents a compact multilayer solar absorber based on a spiral multi‐ring resonator integrated with MXene for broadband energy harvesting. The proposed metal–dielectric–MXene–metal configuration consists of a patterned Fe resonator placed over a SiO 2 spacer and MXene layer, backed by a metallic ground plane to suppress transmission. The structure achieves near‐perfect absorption, reaching 99.9% peak and maintaining absorption above 0.85 across 0.3 to 3.3 µm. Parametric analysis reveals that MXene enhances absorption through strong electromagnetic coupling and intrinsic losses, while SiO 2 thickness governs spectral tuning. The design maintains stable absorption up to 60° incidence for both TE and TM modes, with superior TM performance. Broadband behavior arises from impedance matching, plasmonic resonances, and dielectric interference. Strong field confinement in the spiral resonator enhances absorption around 1.8–2.0 µm. Machine learning models predict absorption effectively, with AdaBoost achieving the highest accuracy (R 2 ≈ 0.943), demonstrating scalability and application potential.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"29 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2026-09-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149009785","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

Interpretable and Leakage‐Controlled Fingerprint Prediction of Organic Solar‐Cell Donor–Acceptor Pair Efficiency With Structure‐Resolved Interpretation and Fingerprint‐Only Data Integration 基于结构解析解释和指纹数据集成的有机太阳能电池供体-受体对效率的可解释和泄漏控制指纹预测

IF 3.3 4区工程技术

Advanced Theory and Simulations Pub Date : 2026-09-17 DOI: 10.1002/adts.70561

Zhongyu Zhang, Bao Zhou, Jinxiao Li, Zaixin Xie, Zhuoqi Duan, Yongmao Hu

{"title":"Interpretable and Leakage‐Controlled Fingerprint Prediction of Organic Solar‐Cell Donor–Acceptor Pair Efficiency With Structure‐Resolved Interpretation and Fingerprint‐Only Data Integration","authors":"Zhongyu Zhang, Bao Zhou, Jinxiao Li, Zaixin Xie, Zhuoqi Duan, Yongmao Hu","doi":"10.1002/adts.70561","DOIUrl":"https://doi.org/10.1002/adts.70561","url":null,"abstract":"Predicting power conversion efficiency (PCE) of donor–acceptor (D–A) pairs in organic solar cells remains challenging due to heterogeneous labels, limited structural coverage, and representation leakage. We develop a fingerprint‐based workflow that separates structure‐resolved interpretation from prediction‐oriented integration of external fingerprint‐only data. From 836 in‐house D–A pairs, scaffold‐disjoint diagnostic and quarantine sets were excluded, leaving 715 pairs for target‐blind, group‐aware modeling. A Random Forest baseline achieved Pearson on the fixed test set but showed limited scaffold extrapolation (). After radius‐2 fingerprint alignment with 535 Gao records, a 1,250‐sample role‐aware TextCNN ensemble improved prediction to and . Nested resampling yielded robust performance (, ), with partition variability dominating initialization variability. SHAP interpretation was restricted to the structure‐resolved branch. The results demonstrate the value of fingerprint‐only data integration while highlighting limited scaffold‐level generalization.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"47 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2026-09-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148979636","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

Crashworthiness Analysis and Optimization of a Novel Bamboo‐Antler Hybrid Bionic Thin‐Walled Tube Under Oblique Impact 新型竹-鹿角复合仿生薄壁管在斜碰撞下的耐撞性分析与优化

IF 3.3 4区工程技术

Advanced Theory and Simulations Pub Date : 2026-09-16 DOI: 10.1002/adts.70552

Jianbo Deng, Huihua Zhang, Xiaolei Ji, Shangyu Han

{"title":"Crashworthiness Analysis and Optimization of a Novel Bamboo‐Antler Hybrid Bionic Thin‐Walled Tube Under Oblique Impact","authors":"Jianbo Deng, Huihua Zhang, Xiaolei Ji, Shangyu Han","doi":"10.1002/adts.70552","DOIUrl":"https://doi.org/10.1002/adts.70552","url":null,"abstract":"Integrating biological features into thin‐walled tube (TWT) design enhances structural crashworthiness, while a single biological structure provides only limited bionic inspiration. This paper presents a novel bamboo‐antler hybrid bionic TWT (BAHT) by integrating the bionic bamboo cross‐section and hierarchical features of antler bone units. Finite element simulation is employed to explore the crashworthiness of BAHT under oblique impact loading. Its crash performance is compared with two other bamboo‐inspired tubes and a hollow circular tube under equal‐wall‐thickness and equal‐mass conditions. At impact angles of 20° and 30°, specific energy absorption ( SEA ) of BAHT reach 38.0 and 28.96 J·g −1 , respectively, which are the highest among the four tubes under both conditions, demonstrating that BAHT exhibits prominent energy‐absorption advantages under oblique loading. Furthermore, the effects of antler characteristic parameters (buffer zone length z and gradient parameter k ) and bamboo characteristic parameters (connecting rib thickness t 0 and arrangement parameter d ) on crashworthiness of BAHT are systematically analyzed. With maximizing comprehensive SEA ( SEAC ) and minimizing comprehensive peak crush force ( PCFC ) as optimization objectives, and selecting t 0 and d as fit parameters, optimizations are implemented under three cases to obtain optimal parameter solutions to guide BAHT engineering design.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"5 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2026-09-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148979638","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

DFT Investigation of the Mechanism of Pd‐Catalyzed Alkoxy‐Carbonylation of C─H Bonds 钯催化C─H键烷氧羰基化反应机理的DFT研究

IF 3.3 4区工程技术

Advanced Theory and Simulations Pub Date : 2026-09-16 DOI: 10.1002/adts.70555

Chhanda Paul, Nirmal Dutta, Shanti Gopal Patra

{"title":"DFT Investigation of the Mechanism of Pd‐Catalyzed Alkoxy‐Carbonylation of C─H Bonds","authors":"Chhanda Paul, Nirmal Dutta, Shanti Gopal Patra","doi":"10.1002/adts.70555","DOIUrl":"https://doi.org/10.1002/adts.70555","url":null,"abstract":"The functionalization of unactivated methyl (sp 3 )C─H bond remains a formidable challenge in organic synthesis due to their high bond dissociation energies and poor site selectivity. Palladium‐catalyzed carbonylation using carbon monoxide (CO) is a well‐established method for ester synthesis. Recently, researchers claim that alkyl chloroformates are replacing toxic carbon monoxide as a safer, more effective means of overcoming the difficulty of activating inert (sp 3 )C─H bonds for ester synthesis. In this study, we present a Density Functional Theory (DFT) investigation of the detailed mechanism of palladium‐catalyzed direct alkoxycarbonylation of methyl (sp 3 )–hybridized C─H bonds. This Pd‐catalyzed reaction pathway, involving an 8‐aminoquinoline‐directed molecule, identifies several transition states and intermediates, highlighting main steps such as coordination and C─H activation, followed by oxidative addition of methyl chloroformate. However, the interesting fact is that, possibly due to the presence of Ag + , precipitation of AgCl occurs, and Cl − does not coordinate to Pd(IV). Thus, the important role of Ag + has been justified. This work aims to provide fundamental mechanistic insights into the replacement of gaseous CO with chloroformate esters, offering a refined theoretical framework for the design of more efficient and sustainable C(sp 3 )–H functionalization protocols.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"22 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2026-09-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148979637","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

Randomized‐Grid Search for Time‐Efficient Hyperparameter Tuning in Cardiovascular Disease Classification 随机网格搜索在心血管疾病分类中的时间效率超参数调整

IF 3.3 4区工程技术

Advanced Theory and Simulations Pub Date : 2026-09-16 DOI: 10.1002/adts.70558

Abhay Kumar Pathak, Mrityunjay Chaubey, Manjari Gupta

{"title":"Randomized‐Grid Search for Time‐Efficient Hyperparameter Tuning in Cardiovascular Disease Classification","authors":"Abhay Kumar Pathak, Mrityunjay Chaubey, Manjari Gupta","doi":"10.1002/adts.70558","DOIUrl":"https://doi.org/10.1002/adts.70558","url":null,"abstract":"Cardiovascular diseases (CVDs) are serious illnesses of the heart, which require accurate diagnosis to prevent fatal consequences. Hyperparameter tuning plays a critical role in optimizing machine learning (ML) model performance by selecting suitable parameter configurations for improved accuracy and generalization. Grid search systematically evaluates predefined hyperparameter combinations, whereas random search selects configurations randomly, enabling broader exploration at reduced computational cost. An efficient tuning strategy is therefore essential when developing classification models where time is as important as predictive capability. In this work, we propose a new hyperparameter tuning approach to tune the hyperparameters of ML models for CVD classification. It combines the global exploration of random search with the focused, exhaustive refinement of grid search in the most promising regions, balancing exploration, and exploitation to yield a robust and time‐efficient model. We evaluate the method on two datasets, the UCI Heart Disease and Framingham Heart Study datasets, across eight classical, and ensemble classifiers. Experimental results show that Randomized‐Grid Search outperforms traditional tuning methods on both datasets while substantially reducing training time for most models. These findings emphasize the predictive performance and computational efficiency of the proposed method, underlining its potential to advance ML applications for timely and accurate CVD diagnosis.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"59 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2026-09-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148979640","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

Cross Aggregation Activity of HIV‐1 Vpr Fragments With α‐Synuclein Aggregation‐Prone Regions Through the Computational Microscope 通过计算显微镜观察具有α -突触核蛋白聚集倾向区的HIV - 1 Vpr片段的交叉聚集活性

IF 3.3 4区工程技术

Advanced Theory and Simulations Pub Date : 2026-09-15 DOI: 10.1002/adts.70559

Dwaipayan Chaudhuri, Kalyan Giri

{"title":"Cross Aggregation Activity of HIV‐1 Vpr Fragments With α‐Synuclein Aggregation‐Prone Regions Through the Computational Microscope","authors":"Dwaipayan Chaudhuri, Kalyan Giri","doi":"10.1002/adts.70559","DOIUrl":"https://doi.org/10.1002/adts.70559","url":null,"abstract":"HIV‐associated neurocognitive disorders (HAND) persist in a substantial fraction of people living with HIV, implicating ongoing viral protein mediated neurotoxicity. Viral protein R (Vpr) has emerged as a key contributor to neuronal dysfunction and impaired proteostasis, including dysregulation of the aggregation‐prone neuronal protein α‐synuclein (aSyn). However, the molecular basis by which Vpr influences aSyn aggregation, and whether this effect varies across HIV‐1 subtypes, remains poorly understood. Cross‐aggregation propensity between aggregation‐prone segments of human aSyn and HIV‐1 Vpr proteins was investigated using extensive all‐atom molecular dynamics simulations. Aggregation‐prone regions were first identified by sequence‐based prediction, followed by extensive simulations of mixed peptide systems under physiologically relevant conditions. Post‐simulation analyses, including normalized solvent‐accessible surface area, inter‐peptide contact mapping, secondary structure evolution, and normalized RMSF were used to quantify aggregation behavior and stability. This study demonstrates that the presence of certain Vpr peptides markedly accelerates aSyn aggregation, providing strong evidence for cross‐aggregation. The subtype‐dependent differences mirror reported variations in HIV neuropathogenicity. This study provides molecular‐level evidence that cross‐aggregation between Vpr fragments and aSyn aggregation prone segments represents a plausible mechanistic link between HIV infection and synucleinopathy‐like pathology, with important implications for HAND progression and subtype‐specific neurotoxicity.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"27 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2026-09-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148979639","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

Electro‐Thermal Analysis of a Double‐Gate Vertical Tunnel Field‐Effect Transistor Under Multiple Power‐Dissipation Regimes 双栅极垂直隧道场效应晶体管在多种功率耗散模式下的电热分析

IF 3.3 4区工程技术

Advanced Theory and Simulations Pub Date : 2026-09-14 DOI: 10.1002/adts.70556

Ajeet Kumar, Bhubesh Chander Joshi

{"title":"Electro‐Thermal Analysis of a Double‐Gate Vertical Tunnel Field‐Effect Transistor Under Multiple Power‐Dissipation Regimes","authors":"Ajeet Kumar, Bhubesh Chander Joshi","doi":"10.1002/adts.70556","DOIUrl":"https://doi.org/10.1002/adts.70556","url":null,"abstract":"Tunnel field‐effect transistors (TFETs) complement MOSFETs in low‐power electronics through steep switching. This work analyses a double‐gate vertical TFET (DG‐VTFET) under realistic electro‐thermal coupling, capturing the combined influence of temperature and power dissipation. At 300 K the device delivers an OFF‐current near 10 − 1 5 A, an ON‐current of about 6 × 10 − 5 A/µm, and an average subthreshold swing (SS) of 11.8 mV/dec. Under high‐power operation the global device temperature reaches approximately 430 K, degrading mobility, ON‐current and transconductance. A 10 × 10 array simulated at low‐, medium‐ and high‐power dissipation shows marked degradation of SS, radio‐frequency (RF) response and linearity, the temperature influence being nonuniform across bias. The diffusive lattice heat‐flow description is validated rather than assumed at the 10 nm body thickness: size‐dependent thermal conductivity from the phonon Boltzmann transport equation (BTE) is verified against a direct Monte Carlo BTE solution of the full Si/Ge stack. This correction raises the peak temperature by 3.7 K in DC and 2.6 K in AC operation, bounded above by 5 K, so reported temperatures are lower bounds and the conclusions unchanged, the buried oxide dominating the thermal resistance of this vertical architecture. Electro‐thermal coupling is therefore essential for reliable nanoscale TFET design.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"36 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2026-09-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148979641","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

Interpretable Deep Learning–Machine Learning Models for Accelerated Discovery of Elastic Properties in Refractory High-Entropy Alloys 可解释的深度学习-加速发现难熔高熵合金弹性特性的机器学习模型

IF 3.2 4区工程技术

Advanced Theory and Simulations Pub Date : 2026-09-09 DOI: 10.1002/adts.70553

Amer Almahmoud, Abdalla Obeidat

{"title":"Interpretable Deep Learning–Machine Learning Models for Accelerated Discovery of Elastic Properties in Refractory High-Entropy Alloys","authors":"Amer Almahmoud, Abdalla Obeidat","doi":"10.1002/adts.70553","DOIUrl":"10.1002/adts.70553","url":null,"abstract":"<div>\u0000 \u0000 <p>Refractory high-entropy alloys (RHEAs) offer mechanical performance at extreme temperatures, but their optimization is hindered by the vast compositional space and high cost of first-principles calculations. This study establishes an interpretable machine-learning benchmark for predicting nine elastic and mechanical properties of RHEAs. An EMTO-CPA dataset comprising 2487 alloys is used to evaluate eight regression models: Gaussian process regression (GPR), support vector regression (SVR), shallow and deep neural networks, LightGBM, XGBoost, CatBoost, and Histogram-based Gradient Boosting. Seven composition-derived descriptors representing atomic size, electronic structure, and thermodynamic characteristics are employed. Hyperparameters are optimized using randomized search with five-fold cross-validation, while robustness is assessed through ten train–test evaluations using random seeds 42–51. Model performance is reported as mean ± standard deviation of MAE and R<sup>2</sup>. The results demonstrate target-dependent performance: GPR performs particularly well for sws, SVR achieves favorable performance for several properties, and deep neural networks provide strong predictions for selected mechanical targets. SHAP analysis of optimized SVR models identifies valence electron concentration, average atomic radius, atomic size mismatch, and melting temperature as important contributors, whereas mixing entropy and mixing enthalpy generally show weaker contributions. Overall, the benchmark provides a reproducible framework for RHEA prediction and supports screening and alloy design.</p>\u0000 </div>","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"9 9","pages":""},"PeriodicalIF":3.2,"publicationDate":"2026-09-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148915607","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

Numerical Optimization of Wide Bandgap Perovskite With Various Bottom Cell Absorber for Tandem Solar Cell Applications 具有不同底电池吸收剂的宽禁带钙钛矿用于串联太阳能电池的数值优化

IF 3.2 4区工程技术

Advanced Theory and Simulations Pub Date : 2026-09-08 DOI: 10.1002/adts.70549

Ankita Sao, Sidhanta Gupta, Nitin Kumar Bansal, Farzana Rikta, Tae Woong Kim, Trilok Singh

{"title":"Numerical Optimization of Wide Bandgap Perovskite With Various Bottom Cell Absorber for Tandem Solar Cell Applications","authors":"Ankita Sao, Sidhanta Gupta, Nitin Kumar Bansal, Farzana Rikta, Tae Woong Kim, Trilok Singh","doi":"10.1002/adts.70549","DOIUrl":"10.1002/adts.70549","url":null,"abstract":"<div>\u0000 \u0000 <p>Recently, single-junction perovskite solar cells (PSCs) have demonstrated significant improvements in performance. In addition to their strong performance, PSCs are particularly attractive for tandem integration with other photovoltaic technologies such as silicon, copper indium gallium selenide (CIGS), narrow-bandgap perovskites (NBG), organic, and CdTe solar cells, where their tunable bandgap enables more efficient utilization of the solar spectrum and the potential for enhanced overall device efficiency. Herein, a systematic investigation is presented to maximize the efficiency of tandem architectures through careful selection of the bandgaps of the top and bottom subcells and optimization of interfacial engineering aspects. The optimized wide-bandgap (WBG) perovskite top subcell exhibits a power conversion efficiency (PCE) of 23.73%, with an open-circuit voltage of 1.26 V, short-circuit current density of 21.64 mA cm<sup>−2</sup>, and fill factor of 86.92% obtained through systematic optimization of charge transport layers, absorber thickness, and defect engineering. Integration into tandem configurations reveals that appropriate bandgap selection and current matching enable efficiencies of 35.38% (Perovskite/Si), 33.69% (Perovskite/CIGS), and 36.15% (All-perovskite). The simulation results indicate that the proposed optimization strategy can improve the performance potential of the WBG perovskite top cell for tandem applications.</p>\u0000 </div>","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"9 9","pages":""},"PeriodicalIF":3.2,"publicationDate":"2026-09-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148902302","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