Due to environmental dynamic variability, spectral fluctuations arise in the incident photon flux, leading solar cells to operate under diverse spectral regimes with distinct carrier generation characteristics. As the conventional single‐diode model (SDM) neglects spectral dependency, this study extends the SDM of the PV cell with spectral sensitivity by incorporating wavelength‐dependent photogenerated current. Three semiconductor materials, including Si, GaAs, and Ge, are investigated under both ideal and realistic operating conditions, using an SDM‐based representation implemented in MATLAB/Simulink under AM0 and AM1.5G solar spectra. The findings demonstrate how different spectral behaviors influence the output characteristics of each solar cell, even when their theoretical Shockley–Queisser limits are nearly identical. Accordingly, a new analytical metric of wavelength‐based efficiency is introduced, providing a deeper understanding beyond standard efficiency calculations. This metric enables the evaluation of the overall efficiency under varying solar spectra. The proposed concept provides valuable insights into how semiconductor materials and spectral responses influence solar cell efficiency. Furthermore, it offers practical guidance for optimizing solar cell designs and selecting materials for specific applications.
{"title":"Extending the Single‐Diode Model With Spectral Sensitivity for Different PV Materials Under Varying Solar Spectra","authors":"Ahmed Issa Alnahhal, Balázs Plesz","doi":"10.1002/adts.202501529","DOIUrl":"https://doi.org/10.1002/adts.202501529","url":null,"abstract":"Due to environmental dynamic variability, spectral fluctuations arise in the incident photon flux, leading solar cells to operate under diverse spectral regimes with distinct carrier generation characteristics. As the conventional single‐diode model (SDM) neglects spectral dependency, this study extends the SDM of the PV cell with spectral sensitivity by incorporating wavelength‐dependent photogenerated current. Three semiconductor materials, including Si, GaAs, and Ge, are investigated under both ideal and realistic operating conditions, using an SDM‐based representation implemented in MATLAB/Simulink under AM0 and AM1.5G solar spectra. The findings demonstrate how different spectral behaviors influence the output characteristics of each solar cell, even when their theoretical Shockley–Queisser limits are nearly identical. Accordingly, a new analytical metric of wavelength‐based efficiency is introduced, providing a deeper understanding beyond standard efficiency calculations. This metric enables the evaluation of the overall efficiency under varying solar spectra. The proposed concept provides valuable insights into how semiconductor materials and spectral responses influence solar cell efficiency. Furthermore, it offers practical guidance for optimizing solar cell designs and selecting materials for specific applications.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"18 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-11-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145598931","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}
Galal M. Moatimid, Mona A. A. Mohamed, Khaled Elagamy
The study addresses the flow dynamics of an incompressible non‐Newtonian Ree‐Eyring nanofluid. It explores an innovative interaction of electromagnetic squeezing flow with microorganisms, including Hall current effects and nonlinear heat generation. The flow traverses a permeable region within a channel formed by two parallel plates, influenced by microorganisms, Hall currents, nonlinear heat sources, and a constant response rate. The thermal transfer due to Ohmic dissipation is also examined in the flow. The examination of the density of microorganisms and dispersion of nanoparticles under electromagnetic squeezing advances the knowledge of linked magneto‐bio‐convective nanofluid dynamics. The controlling equations are restructured as nonlinear ordinary differential equations by suitable similarity transformations. The theoretical analysis addresses the ordinary differential equations governing equations of motion via the Homotopy perturbation method. It is discovered that the middle of the channel is a vital point in fluid flow, and the impact of any parameter is reflected there, but the impact is similar near the edges. The heat broadcast gets better when all pertinent parameters increase, except for Hall parameter. Nanomaterials are condensed with the growth of most of their related parameters. Microbes almost diminish in density and decrease in existence with augmentation of their related parameters.
{"title":"Influence of Motile Microorganisms on MHD Squeezing Flow of Ree–Eyring Nanofluid with Hall and Heat Generation Effects","authors":"Galal M. Moatimid, Mona A. A. Mohamed, Khaled Elagamy","doi":"10.1002/adts.202501759","DOIUrl":"https://doi.org/10.1002/adts.202501759","url":null,"abstract":"The study addresses the flow dynamics of an incompressible non‐Newtonian Ree‐Eyring nanofluid. It explores an innovative interaction of electromagnetic squeezing flow with microorganisms, including Hall current effects and nonlinear heat generation. The flow traverses a permeable region within a channel formed by two parallel plates, influenced by microorganisms, Hall currents, nonlinear heat sources, and a constant response rate. The thermal transfer due to Ohmic dissipation is also examined in the flow. The examination of the density of microorganisms and dispersion of nanoparticles under electromagnetic squeezing advances the knowledge of linked magneto‐bio‐convective nanofluid dynamics. The controlling equations are restructured as nonlinear ordinary differential equations by suitable similarity transformations. The theoretical analysis addresses the ordinary differential equations governing equations of motion via the Homotopy perturbation method. It is discovered that the middle of the channel is a vital point in fluid flow, and the impact of any parameter is reflected there, but the impact is similar near the edges. The heat broadcast gets better when all pertinent parameters increase, except for Hall parameter. Nanomaterials are condensed with the growth of most of their related parameters. Microbes almost diminish in density and decrease in existence with augmentation of their related parameters.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"96 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-11-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145598934","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}
The detection of catecholamines such as dopamine, epinephrine, and norepinephrine plays a vital role in diagnosing and monitoring neurological disorders such as Parkinson's disease, Alzheimer's disease, and epilepsy. Electrochemical biosensors provide real‐time, highly sensitive, and cost‐effective solutions for catecholamine detection, particularly when enhanced with nanostructures and functionalized electrode surfaces. Here a 3D double‐layer microelectrode (DLME) model developed through high‐fidelity numerical simulations is present to analyse cyclic voltammetry (CV) and electrochemical impedance spectroscopy (EIS) responses. The model incorporates ion‐electron conduction, double‐layer capacitance, and redox reactions at the electrode–electrolyte interface in both PBS and blood samples. Simulation results demonstrate anodic peak potentials near 142 mV, with current responses ranging from picoamperes to 100 nA, enabling the detection at picomolar levels. The redox peak currents scale linearly with the square root of scan rate, confirming diffusion‐controlled electrochemical behavior, while EIS spectra provide insights into charge transfer resistance and electrode kinetics. Functionalized electrode surfaces further enhance the sensitivity, selectivity, and stability, allowing the device to discriminate catecholamines from other neurotransmitters at nanomolar concentrations. These results highlight the potential of simulation‐guided electrochemical biosensor design for advancing next‐generation neurochemical diagnostics.
{"title":"Numerical Analysis of Electrochemical Biosensing of Catecholamine Neurotransmitter","authors":"N. Manikandan, Jolly Xavier","doi":"10.1002/adts.202501696","DOIUrl":"https://doi.org/10.1002/adts.202501696","url":null,"abstract":"The detection of catecholamines such as dopamine, epinephrine, and norepinephrine plays a vital role in diagnosing and monitoring neurological disorders such as Parkinson's disease, Alzheimer's disease, and epilepsy. Electrochemical biosensors provide real‐time, highly sensitive, and cost‐effective solutions for catecholamine detection, particularly when enhanced with nanostructures and functionalized electrode surfaces. Here a 3D double‐layer microelectrode (DLME) model developed through high‐fidelity numerical simulations is present to analyse cyclic voltammetry (CV) and electrochemical impedance spectroscopy (EIS) responses. The model incorporates ion‐electron conduction, double‐layer capacitance, and redox reactions at the electrode–electrolyte interface in both PBS and blood samples. Simulation results demonstrate anodic peak potentials near 142 mV, with current responses ranging from picoamperes to 100 nA, enabling the detection at picomolar levels. The redox peak currents scale linearly with the square root of scan rate, confirming diffusion‐controlled electrochemical behavior, while EIS spectra provide insights into charge transfer resistance and electrode kinetics. Functionalized electrode surfaces further enhance the sensitivity, selectivity, and stability, allowing the device to discriminate catecholamines from other neurotransmitters at nanomolar concentrations. These results highlight the potential of simulation‐guided electrochemical biosensor design for advancing next‐generation neurochemical diagnostics.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"237 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-11-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145582904","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}
Bilal Ahmed, Zahid Nisar, Arsalan Aziz, Zakir Hussain, Dong Liu
Improving heat transfer in biomedical liquid flows plays a crucial role in enhancing the performance of medical devices, targeted drug delivery systems, and thermal treatment techniques. This research tackles the drawbacks of traditional fluids in complex physiological conditions by employing a nanofluid to enhance the thermal efficiency of peristaltic blood flow. Therefore, radiative bioconvection peristaltic flow of peristaltic flow of Eyring‐Powell nanomaterial is considered. Effects of Joule heating and viscous dissipation are examined in this study. Symmetric channel walls are compliant in nature. A first‐order chemical reaction is present in mass transport. Furthermore, the effects of Brownian diffusion and thermophoresis are thoroughly explained using Buongiorno's model. The formulated complex constitutive equations are transformed into their dimensionless form through suitable similarity transformations and subsequently solved numerically. Velocity, thermal field, concentration, and heat transfer rate through influential variables are graphically visualized. Present attempt relevance in areas like biomedical, engineering, microfluidics, and energy processes, where precise fluid control and heat transfer are critical.
{"title":"Numerical Simulation for Bioconvection Radiative Peristaltic Flow of Eyring‐Powell Nanomaterial","authors":"Bilal Ahmed, Zahid Nisar, Arsalan Aziz, Zakir Hussain, Dong Liu","doi":"10.1002/adts.202501643","DOIUrl":"https://doi.org/10.1002/adts.202501643","url":null,"abstract":"Improving heat transfer in biomedical liquid flows plays a crucial role in enhancing the performance of medical devices, targeted drug delivery systems, and thermal treatment techniques. This research tackles the drawbacks of traditional fluids in complex physiological conditions by employing a nanofluid to enhance the thermal efficiency of peristaltic blood flow. Therefore, radiative bioconvection peristaltic flow of peristaltic flow of Eyring‐Powell nanomaterial is considered. Effects of Joule heating and viscous dissipation are examined in this study. Symmetric channel walls are compliant in nature. A first‐order chemical reaction is present in mass transport. Furthermore, the effects of Brownian diffusion and thermophoresis are thoroughly explained using Buongiorno's model. The formulated complex constitutive equations are transformed into their dimensionless form through suitable similarity transformations and subsequently solved numerically. Velocity, thermal field, concentration, and heat transfer rate through influential variables are graphically visualized. Present attempt relevance in areas like biomedical, engineering, microfluidics, and energy processes, where precise fluid control and heat transfer are critical.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"11 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-11-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145582905","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}
This study uses density functional theory (DFT) based calculations to understand the water oxidation process using a copper–porphyrin complex. Three possible reaction pathways (mechanisms) are explored. Through a series of steps involving the proton‐coupled electron transfers (PCETs), the complex changes its oxidation state from II to IV, forming high‐valent copper–oxo species ([LCu IV = O], L = porphyrin). The metal oxo species then allows another water molecule to attack, eventually forming an oxygen–oxygen (O─O) bond – the important step in oxygen generation. In general, the rest of the electrocatalysis mechanism involves the formation of a peroxo linkage, followed by oxidation to molecular oxygen (O═O). The key differences in Mechanisms I‐III involve the formation of [LCu IV = O]. In Mechanism I, [LCu IV = OH] + is formed at E = 1.26 V vs. SHE, followed by deprotonation. In Mechanism II, the formation of [LCu IV = O] involves PCET from the [LCu III ‐OH] at E = 1.71 V vs. SHE, and the rest of the steps remain the same. In Mechanism III, [LCu III ‐OH] is directly formed from [LCu II = OH 2 ] via PCET at E = 1.56 V. It should be noted that the bottleneck involves the formation of high‐valent copper oxo species.
本研究使用基于密度泛函理论（DFT）的计算来理解使用铜-卟啉络合物的水氧化过程。探讨了三种可能的反应途径（机制）。通过一系列涉及质子耦合电子转移（PCETs）的步骤，配合物将其氧化态从II变为IV，形成高价铜氧（[LCu IV = O], L =卟啉）。然后，金属氧允许另一个水分子攻击，最终形成氧-氧（O─O）键——这是氧气生成的重要步骤。一般来说，电催化机制的其余部分包括形成过氧键，然后氧化成分子氧（O = O）。机制I - III的关键差异涉及[LCu IV = O]的形成。在机制1中，[LCu IV = OH] +在E = 1.26 V vs. SHE下形成，然后进行去质子化。在机制II中，[LCu IV = O]在E = 1.71 V vs. SHE下由[LCu III‐OH]形成PCET，其余步骤保持不变。在机制III中，[LCu II = OH 2]在E = 1.56 V下经PCET直接生成[LCu III‐OH]。应该指出的是，瓶颈涉及到高价铜氧的形成。
{"title":"Computational Investigation on the Mechanism of Electrocatalytic Water Oxidation by Copper(II) Porphyrin","authors":"Shanti Gopal Patra, Chhanda Paul, Aritra Saha, Pratim Kumar Chattaraj","doi":"10.1002/adts.202501442","DOIUrl":"https://doi.org/10.1002/adts.202501442","url":null,"abstract":"This study uses density functional theory (DFT) based calculations to understand the water oxidation process using a copper–porphyrin complex. Three possible reaction pathways (mechanisms) are explored. Through a series of steps involving the proton‐coupled electron transfers (PCETs), the complex changes its oxidation state from II to IV, forming high‐valent copper–oxo species ([LCu <jats:sup>IV</jats:sup> = O], L = porphyrin). The metal oxo species then allows another water molecule to attack, eventually forming an oxygen–oxygen (O─O) bond – the important step in oxygen generation. In general, the rest of the electrocatalysis mechanism involves the formation of a peroxo linkage, followed by oxidation to molecular oxygen (O═O). The key differences in Mechanisms I‐III involve the formation of [LCu <jats:sup>IV</jats:sup> = O]. In Mechanism I, [LCu <jats:sup>IV</jats:sup> = OH] <jats:sup>+</jats:sup> is formed at <jats:italic>E</jats:italic> = 1.26 V vs. SHE, followed by deprotonation. In Mechanism II, the formation of [LCu <jats:sup>IV</jats:sup> = O] involves PCET from the [LCu <jats:sup>III</jats:sup> ‐OH] at <jats:italic>E</jats:italic> = 1.71 V vs. SHE, and the rest of the steps remain the same. In Mechanism III, [LCu <jats:sup>III</jats:sup> ‐OH] is directly formed from [LCu <jats:sup>II</jats:sup> = OH <jats:sub>2</jats:sub> ] via PCET at <jats:italic>E</jats:italic> = 1.56 V. It should be noted that the bottleneck involves the formation of high‐valent copper oxo species.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"168 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-11-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145582906","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}
Parkinson's disease (PD) is a progressive neurodegenerative disorder marked by the pathological aggregation of α‐synuclein (α‐syn) and the degeneration of dopaminergic neurons. The interaction between α‐syn and 14‐3‐3ζ has been implicated in modulating α‐syn's stability, localization, and aggregation behavior, rendering it a promising target for therapeutic intervention. In this study, we employed a comprehensive computational pipeline to identify small‐molecule inhibitors capable of disrupting the 14‐3‐3ζ/α‐syn interaction. Structure‐ and ligand‐based virtual screening, followed by toxicity filtering and molecular dynamics simulations, led to the identification of Var84 (orthosteric, ORT) and DB11581 (allosteric, ALO) as candidate inhibitors. A dual‐site inhibition (DUO) approach involving simultaneous binding of both ligands is also investigated. Absolute binding free energy (ABFE) and residence time (RAMD) analyses revealed cooperative binding effects: ALO maintained strong binding across systems, while ORT binding weakened in the DUO system, likely due to increased inter‐protein separation. UMAP clustering and secondary structure analysis indicated that the DUO system preserved helical α‐syn conformations while reducing aggregation‐prone β‐structures. Additionally, supervised machine learning models trained on inter‐protein contact features identified key residue pairs perturbed by ligand binding, corroborating findings from communication network analyses, thereby offering mechanistic insight and a transferable framework for targeting PPIs in neurodegenerative diseases.
{"title":"Dual Allosteric and Orthosteric Inhibition of 14‐3‐3ζ–α‐Synuclein Interaction: A Multiscale Simulation and Machine Learning Approach","authors":"Gourav Chakraborty, Aditi Chaudhary, Niladri Patra","doi":"10.1002/adts.202501455","DOIUrl":"https://doi.org/10.1002/adts.202501455","url":null,"abstract":"Parkinson's disease (PD) is a progressive neurodegenerative disorder marked by the pathological aggregation of α‐synuclein (α‐syn) and the degeneration of dopaminergic neurons. The interaction between α‐syn and 14‐3‐3ζ has been implicated in modulating α‐syn's stability, localization, and aggregation behavior, rendering it a promising target for therapeutic intervention. In this study, we employed a comprehensive computational pipeline to identify small‐molecule inhibitors capable of disrupting the 14‐3‐3ζ/α‐syn interaction. Structure‐ and ligand‐based virtual screening, followed by toxicity filtering and molecular dynamics simulations, led to the identification of Var84 (orthosteric, ORT) and DB11581 (allosteric, ALO) as candidate inhibitors. A dual‐site inhibition (DUO) approach involving simultaneous binding of both ligands is also investigated. Absolute binding free energy (ABFE) and residence time (RAMD) analyses revealed cooperative binding effects: ALO maintained strong binding across systems, while ORT binding weakened in the DUO system, likely due to increased inter‐protein separation. UMAP clustering and secondary structure analysis indicated that the DUO system preserved helical α‐syn conformations while reducing aggregation‐prone β‐structures. Additionally, supervised machine learning models trained on inter‐protein contact features identified key residue pairs perturbed by ligand binding, corroborating findings from communication network analyses, thereby offering mechanistic insight and a transferable framework for targeting PPIs in neurodegenerative diseases.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"28 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-11-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145567140","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}
Zhaodi Yang, Yujie Jia, Yaohong Yan, Si‐Dian Li, Yuewen Mu
The study on the transport properties of borophenes is scarce, which is important for their potential applications in electronic and sensing devices. The study suggests the holes tend to suppress the conductance of borophenes in zigzag direction, though they all behave much better than graphene. Surprisingly, inserting a row of borophene into borophene will abnormally enhance the conductance up to three times under certain bias. The charge transfer between and subunits leads to the shift of bands, as a result, the Fermi level is dominated by the bands from subunit with more anisotropic Fermi surface and higher Fermi velocities. Furthermore, Fermi surface analysis suggests the bands across the interface is scarce or absent. Combined with high electrostatic potential on subunit and small fluctuation of electron transfer in subunits, quasi‐1D transport appears, accounting for the abnormal enhancement in conductance. Given many nearly degenerate allotropes for borophene, the abnormal enhancement is likely observable in other family of lateral heterostructures as well. This study not only elucidates an anomalous conductance enhancement in specific borophene heterostructures, but also proposes a way to enhance the conductance in lateral heterostructures via band tailoring.
{"title":"Abnormal Enhancement for the Conductance of Borophene Lateral Heterostructures","authors":"Zhaodi Yang, Yujie Jia, Yaohong Yan, Si‐Dian Li, Yuewen Mu","doi":"10.1002/adts.202501457","DOIUrl":"https://doi.org/10.1002/adts.202501457","url":null,"abstract":"The study on the transport properties of borophenes is scarce, which is important for their potential applications in electronic and sensing devices. The study suggests the holes tend to suppress the conductance of borophenes in zigzag direction, though they all behave much better than graphene. Surprisingly, inserting a row of borophene into borophene will abnormally enhance the conductance up to three times under certain bias. The charge transfer between and subunits leads to the shift of bands, as a result, the Fermi level is dominated by the bands from subunit with more anisotropic Fermi surface and higher Fermi velocities. Furthermore, Fermi surface analysis suggests the bands across the interface is scarce or absent. Combined with high electrostatic potential on subunit and small fluctuation of electron transfer in subunits, quasi‐1D transport appears, accounting for the abnormal enhancement in conductance. Given many nearly degenerate allotropes for borophene, the abnormal enhancement is likely observable in other family of lateral heterostructures as well. This study not only elucidates an anomalous conductance enhancement in specific borophene heterostructures, but also proposes a way to enhance the conductance in lateral heterostructures via band tailoring.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"1 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-11-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145559409","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}
One of the key challenges in the large‐scale application of perovskite solar cells is stability. Researchers have found that passivation molecules play a crucial role in mitigating interface defects, thereby enhancing stability. Traditionally, the design of passivation molecules has relied on the expertise of chemists and materials scientists. In this study, we introduce a novel approach driven by a language model and dipole‐moment‐knowledge‐based strategy for passivation molecule design. Specifically, we employ the open‐source Gemma model, which is pre‐trained and fine‐tuned on the PubChem and QM9 datasets. This fine‐tuning enables Gemma to generate passivation molecules with higher dipole moments. Further density functional theory (DFT) validation reveals that molecules designed by Gemma improve the stability of perovskite structures with surface defects by approximately 27.75%. Additionally, electronic density of states and charge distribution analysis further support these findings. This study highlights the potential of language models in the design of next‐generation photovoltaic device materials, particularly in passivation molecule development.
{"title":"Dipole‐Moment‐Knowledge‐Guided Molecular Design for Perovskite Surface Passivation: A Gemma‐Language‐Model and DFT‐Driven Framework","authors":"Tianhui Jiang, Yifeng Gao, Guozhen Liu, Guoxiang Zhao, Junjie Hu, Rongjian Sa, Peng Gao","doi":"10.1002/adts.202501318","DOIUrl":"https://doi.org/10.1002/adts.202501318","url":null,"abstract":"One of the key challenges in the large‐scale application of perovskite solar cells is stability. Researchers have found that passivation molecules play a crucial role in mitigating interface defects, thereby enhancing stability. Traditionally, the design of passivation molecules has relied on the expertise of chemists and materials scientists. In this study, we introduce a novel approach driven by a language model and dipole‐moment‐knowledge‐based strategy for passivation molecule design. Specifically, we employ the open‐source Gemma model, which is pre‐trained and fine‐tuned on the PubChem and QM9 datasets. This fine‐tuning enables Gemma to generate passivation molecules with higher dipole moments. Further density functional theory (DFT) validation reveals that molecules designed by Gemma improve the stability of perovskite structures with surface defects by approximately 27.75%. Additionally, electronic density of states and charge distribution analysis further support these findings. This study highlights the potential of language models in the design of next‐generation photovoltaic device materials, particularly in passivation molecule development.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"75 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-11-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145559563","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}
Natthapong Jampaiboon, Chayanon Atthapak, Thiti Bovornratanaraks, Björn Alling, Annop Ektarawong
This study presents a comprehensive first‐principles investigation of and , focusing on their thermodynamic stability and mechanical behavior. The results reveal that, at absolute zero, Hf‐rich with , is thermodynamically stable, whereas Y‐rich with and with are unstable against decomposition into relevant competing phases, i.e., solid solution and for Y‐rich and , and ‐rhombohedral B for . However, near‐stability of Y‐rich , where , with formation energies within 4 meV per atom above the Hf−Y−B convex hull implies its potential entropy‐driven thermodynamic stabilization at elevated temperatures. Both and are mechanically stable, according to the Born stability criteria, and Vegard's law is largely obeyed for their structural parameters and elastic moduli. Hf‐rich exhibits superhard behavior with a maximum Vickers hardness of 43.9 GPa at = 0.167, while that of ranges between 33 and 39 GPa and peaks at 38.2 GPa for = 0.875. The maximum Vickers hardness values of and surpass those of their constituent compounds. These findings offer fundamental insights into stabilities and mechanical performance of the − and − mixtures, providing theoretical guidance for future development of advanced metal boride‐based hard‐coating materials.
{"title":"Thermodynamic Consideration and Mechanical Behavior of Boride‐Containing Solid Solutions of Hafnium−Yttrium−Boron System Revealed by a First‐Principles Analysis","authors":"Natthapong Jampaiboon, Chayanon Atthapak, Thiti Bovornratanaraks, Björn Alling, Annop Ektarawong","doi":"10.1002/adts.202501517","DOIUrl":"https://doi.org/10.1002/adts.202501517","url":null,"abstract":"This study presents a comprehensive first‐principles investigation of and , focusing on their thermodynamic stability and mechanical behavior. The results reveal that, at absolute zero, Hf‐rich with , is thermodynamically stable, whereas Y‐rich with and with are unstable against decomposition into relevant competing phases, i.e., solid solution and for Y‐rich and , and ‐rhombohedral B for . However, near‐stability of Y‐rich , where , with formation energies within 4 meV per atom above the Hf−Y−B convex hull implies its potential entropy‐driven thermodynamic stabilization at elevated temperatures. Both and are mechanically stable, according to the Born stability criteria, and Vegard's law is largely obeyed for their structural parameters and elastic moduli. Hf‐rich exhibits superhard behavior with a maximum Vickers hardness of 43.9 GPa at = 0.167, while that of ranges between 33 and 39 GPa and peaks at 38.2 GPa for = 0.875. The maximum Vickers hardness values of and surpass those of their constituent compounds. These findings offer fundamental insights into stabilities and mechanical performance of the − and − mixtures, providing theoretical guidance for future development of advanced metal boride‐based hard‐coating materials.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"28 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-11-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145535429","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}
Technology Computer-Aided Design (TCAD) modeling is a vital tool for the design of complex optoelectronic devices such as III-V multijunction solar cells. In this work, Bayesian optimization is proposed as a robust framework that is able to tackle difficulties that arise in the optimization of expensive to evaluate black-box functions, such as TCAD solvers. This method is applied to a lattice-matched GaInP/Ga(In)As/Ge triple junction solar cell, which incorporates a distributed Bragg reflector for space applications. The results show a path to increase the efficiency of current commercial space triple junction solar cells.
{"title":"Using Bayesian Optimization to Increase the Efficiency of III-V Multijunction Solar Cells","authors":"Pablo F. Palacios, Carlos Algora","doi":"10.1002/adts.202500821","DOIUrl":"https://doi.org/10.1002/adts.202500821","url":null,"abstract":"Technology Computer-Aided Design (TCAD) modeling is a vital tool for the design of complex optoelectronic devices such as III-V multijunction solar cells. In this work, Bayesian optimization is proposed as a robust framework that is able to tackle difficulties that arise in the optimization of expensive to evaluate black-box functions, such as TCAD solvers. This method is applied to a lattice-matched GaInP/Ga(In)As/Ge triple junction solar cell, which incorporates a distributed Bragg reflector for space applications. The results show a path to increase the efficiency of current commercial space triple junction solar cells.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"127 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-11-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145531882","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}
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