Cantilever beam-based piezoelectric energy harvesters (PEHs) convert vibrational mechanical energy to electrical energy. The study by Huan Zhao, Xiangbei Liu, and Yan Li (see article number 2301214) demonstrates a substantial enhancement in the PEH performance – up to 13.26-fold – by replacing the conventional solid substrate with a 3D auxetic unit-cell metastructure. Computational analysis suggests that enhancing the performance of a unimorph PEH requires selecting a metastructure substrate with low stiffness. However, it is crucial to prevent mechanical loss caused by internal metastructure deformation, which impedes the effective transfer of deformation to the piezo patch.
{"title":"Architecture Design of High-Performance Piezoelectric Energy Harvester with 3D Metastructure Substrate (Adv. Theory Simul. 10/2024)","authors":"Huan Zhao, Xiangbei Liu, Yan Li","doi":"10.1002/adts.202470022","DOIUrl":"https://doi.org/10.1002/adts.202470022","url":null,"abstract":"<p>Cantilever beam-based piezoelectric energy harvesters (PEHs) convert vibrational mechanical energy to electrical energy. The study by Huan Zhao, Xiangbei Liu, and Yan Li (see article number 2301214) demonstrates a substantial enhancement in the PEH performance – up to 13.26-fold – by replacing the conventional solid substrate with a 3D auxetic unit-cell metastructure. Computational analysis suggests that enhancing the performance of a unimorph PEH requires selecting a metastructure substrate with low stiffness. However, it is crucial to prevent mechanical loss caused by internal metastructure deformation, which impedes the effective transfer of deformation to the piezo patch.\u0000\u0000 <figure>\u0000 <div><picture>\u0000 <source></source></picture><p></p>\u0000 </div>\u0000 </figure></p>","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"7 10","pages":""},"PeriodicalIF":2.9,"publicationDate":"2024-10-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/adts.202470022","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142429658","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}
Chenxu Lu, Dilai Chen, Yi Qiu, Rui Song, Gang Shen
To ensure a more accurate simulation of the wheel-rail contact state in vehicle-track interaction, a non-iterative contact geometry determination algorithm is proposed. This algorithm decouples lateral movement and roll, independently calculates the minimum wheel-rail gap on both sides, and overcomes the limitation of simultaneous wheel-rail contact on both sides. It can be applied to single-side and two-side wheel-rail separation problems. Additionally, by converting track irregularity and rail deformation into the reverse displacement of the wheel, it avoids real-time calculation of the wheel-rail spatial position, thereby improving calculation efficiency. The effectiveness of the algorithm is verified through Universal Mechanism software and field measurements. Subsequently, the influence of the measured wheel-rail profile, rail cant, and rail gauge on the wheel-rail contact characteristics is analyzed. Finally, vehicle shaking caused by track irregularity and wheel-rail contact is examined from the perspective of wheel-rail matching. The study demonstrates that the non-iterative algorithm is suitable for online simulation by pre-processing the contact geometry parameters. When the track gauge and rail cant increase, the distribution of wheel-rail contact points becomes more concentrated. Furthermore, when the excitation frequency of wheel-rail matching is close to the track irregularity excitation frequency, it causes vibration amplification, resulting in lateral vehicle shaking.
{"title":"A Non-Iterative Wheel-Rail Contact Geometry Determination Algorithm and Its Application","authors":"Chenxu Lu, Dilai Chen, Yi Qiu, Rui Song, Gang Shen","doi":"10.1002/adts.202400574","DOIUrl":"https://doi.org/10.1002/adts.202400574","url":null,"abstract":"To ensure a more accurate simulation of the wheel-rail contact state in vehicle-track interaction, a non-iterative contact geometry determination algorithm is proposed. This algorithm decouples lateral movement and roll, independently calculates the minimum wheel-rail gap on both sides, and overcomes the limitation of simultaneous wheel-rail contact on both sides. It can be applied to single-side and two-side wheel-rail separation problems. Additionally, by converting track irregularity and rail deformation into the reverse displacement of the wheel, it avoids real-time calculation of the wheel-rail spatial position, thereby improving calculation efficiency. The effectiveness of the algorithm is verified through Universal Mechanism software and field measurements. Subsequently, the influence of the measured wheel-rail profile, rail cant, and rail gauge on the wheel-rail contact characteristics is analyzed. Finally, vehicle shaking caused by track irregularity and wheel-rail contact is examined from the perspective of wheel-rail matching. The study demonstrates that the non-iterative algorithm is suitable for online simulation by pre-processing the contact geometry parameters. When the track gauge and rail cant increase, the distribution of wheel-rail contact points becomes more concentrated. Furthermore, when the excitation frequency of wheel-rail matching is close to the track irregularity excitation frequency, it causes vibration amplification, resulting in lateral vehicle shaking.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"8 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2024-10-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142385733","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 structural, mechanical, electronic, and thermoelectric properties of RuZrSi and RuZrGe half‐Heusler alloys were thoroughly examined using the full‐potential linearized augmented plane‐wave (FP‐LAPW) method within the WIEN2k code, based on Density Functional Theory (DFT). The study utilized the Perdew‐Burke‐Ernzerhof generalized gradient approximation (GGA‐PBE) and the Tran‐Blaha‐Johnson (TB‐mBJ) approximations for the exchange‐correlation potential. The findings reveal that both alloys are semiconductors with indirect band gaps, and they are ductile, anisotropic, and mechanically stable. These properties make them suitable for various practical applications. The electronic analysis confirms the semiconducting nature of RuZrSi and RuZrGe due to their indirect band gaps. Mechanically, both alloys show ductility and stability, enhancing their potential usability. Additionally, their thermoelectric properties are notable, with high Seebeck coefficients (S) and a significant figure of merit (ZT), indicating strong performance in thermoelectric devices. Optical properties, including the dielectric function and absorption coefficients, suggest these materials have considerable potential for photovoltaic and optical applications, especially in the UV and visible light spectrum. While these results are promising, experimental validation is required to confirm the theoretical predictions made in this study.
{"title":"Unravelling Optoelectronic and Transport Properties in RuZrX (X=Si, Ge) Alloys: Insights from DFT","authors":"Bharti Gurunani, Dinesh C. Gupta","doi":"10.1002/adts.202400621","DOIUrl":"https://doi.org/10.1002/adts.202400621","url":null,"abstract":"The structural, mechanical, electronic, and thermoelectric properties of RuZrSi and RuZrGe half‐Heusler alloys were thoroughly examined using the full‐potential linearized augmented plane‐wave (FP‐LAPW) method within the WIEN2k code, based on Density Functional Theory (DFT). The study utilized the Perdew‐Burke‐Ernzerhof generalized gradient approximation (GGA‐PBE) and the Tran‐Blaha‐Johnson (TB‐mBJ) approximations for the exchange‐correlation potential. The findings reveal that both alloys are semiconductors with indirect band gaps, and they are ductile, anisotropic, and mechanically stable. These properties make them suitable for various practical applications. The electronic analysis confirms the semiconducting nature of RuZrSi and RuZrGe due to their indirect band gaps. Mechanically, both alloys show ductility and stability, enhancing their potential usability. Additionally, their thermoelectric properties are notable, with high Seebeck coefficients (S) and a significant figure of merit (ZT), indicating strong performance in thermoelectric devices. Optical properties, including the dielectric function and absorption coefficients, suggest these materials have considerable potential for photovoltaic and optical applications, especially in the UV and visible light spectrum. While these results are promising, experimental validation is required to confirm the theoretical predictions made in this study.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"107 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2024-10-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142385492","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}
Linear and third‐order nonlinear optical absorption coefficients and relative refractive index changes in symmetric and asymmetric double triangular quantum dots are examined theoretically. The dependence of these optical properties on the magnetic field is examined. After calculating energies and wave functions within the effective mass and parabolic band approaches, analytical expressions of linear and nonlinear optical properties are obtained using the compact density matrix approach and iterative method. Numerical calculations are presented for typical GaAs/AlGaAs material. The results show that the magnetic field causes different effects on the and transitions. Moreover, the calculated results also reveal that the resonance frequency and nonlinear contribution are different in symmetric and asymmetric structures. As a result, it is concluded that the magnetic field plays a vital and important role in the electronic and optical properties of the system and can be used to tune the inter‐subband transitions and change the corresponding optical sensitivities.
{"title":"Linear and Nonlinear Optical Properties of Symmetric and Asymmetric Double Triangular Quantum Dots Withinside the Presence of Magnetic Field","authors":"Emre Bahadir AL, Norshamsuri Ali, Rosdisham Endut, Syed Alwee Aljunid, Norshah Rizal Ali, Nor Roshidah Yusof","doi":"10.1002/adts.202400554","DOIUrl":"https://doi.org/10.1002/adts.202400554","url":null,"abstract":"Linear and third‐order nonlinear optical absorption coefficients and relative refractive index changes in symmetric and asymmetric double triangular quantum dots are examined theoretically. The dependence of these optical properties on the magnetic field is examined. After calculating energies and wave functions within the effective mass and parabolic band approaches, analytical expressions of linear and nonlinear optical properties are obtained using the compact density matrix approach and iterative method. Numerical calculations are presented for typical GaAs/AlGaAs material. The results show that the magnetic field causes different effects on the and transitions. Moreover, the calculated results also reveal that the resonance frequency and nonlinear contribution are different in symmetric and asymmetric structures. As a result, it is concluded that the magnetic field plays a vital and important role in the electronic and optical properties of the system and can be used to tune the inter‐subband transitions and change the corresponding optical sensitivities.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"192 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2024-10-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142384200","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}
Currently, low-bandgap Mott-insulating materials are the most promising buffer layers (BLs) for solar power conversion efficiency, unlike organic-halide or lead-containing perovskite materials. They can reduce interfacial recombination by field effect passivation of heterojunctions while maintaining cost-effectiveness and high thermal and electrical stability. Moreover, it is expected to obtain a high quantum efficiency due to multiple carrier generation caused by impact ionization from a single incident photon. This study uses the SCAPS-1D simulator to estimate and improve the efficiency of Cu2O-based solar cells using Mott insulator La2CuO4 (LCO) as a BL in both ideal and non-ideal conditions. The simulations examine how BL thickness, carrier concentration, and defect density affect device performance. Also, different metal contact work functions and working temperatures are examined to improve cell performance. Considering all optimisation parameters in ideal conditions, Au/Cu2O/TiO2/Nb: STO solar cell structure without a BL has a PCE of 11.27%, while Au/Cu2O/LCO/TiO2/Nb: STO has 28.11%. By incorporating non-idealities, the simulated solar cell can simulate actual conditions. The impact of each non-ideality is studied in detail. These findings suggest that Mott insulating buffer materials have great potential for creating high-efficiency photovoltaic (PV) devices, presenting a new avenue for research.
{"title":"Role of La2CuO4 as Buffer Layer for a Significant Improvement of the Performance of TiO2/Cu2O Based All-Oxide Solar Cell: A SCAPS-1D Numerical Analysis","authors":"Malaya Kumar Das, Soumyakanta Panda, Niharika Mohapatra","doi":"10.1002/adts.202400565","DOIUrl":"https://doi.org/10.1002/adts.202400565","url":null,"abstract":"Currently, low-bandgap Mott-insulating materials are the most promising buffer layers (BLs) for solar power conversion efficiency, unlike organic-halide or lead-containing perovskite materials. They can reduce interfacial recombination by field effect passivation of heterojunctions while maintaining cost-effectiveness and high thermal and electrical stability. Moreover, it is expected to obtain a high quantum efficiency due to multiple carrier generation caused by impact ionization from a single incident photon. This study uses the SCAPS-1D simulator to estimate and improve the efficiency of Cu<sub>2</sub>O-based solar cells using Mott insulator La<sub>2</sub>CuO<sub>4</sub> (LCO) as a BL in both ideal and non-ideal conditions. The simulations examine how BL thickness, carrier concentration, and defect density affect device performance. Also, different metal contact work functions and working temperatures are examined to improve cell performance. Considering all optimisation parameters in ideal conditions, Au/Cu<sub>2</sub>O/TiO<sub>2</sub>/Nb: STO solar cell structure without a BL has a PCE of 11.27%, while Au/Cu<sub>2</sub>O/LCO/TiO<sub>2</sub>/Nb: STO has 28.11%. By incorporating non-idealities, the simulated solar cell can simulate actual conditions. The impact of each non-ideality is studied in detail. These findings suggest that Mott insulating buffer materials have great potential for creating high-efficiency photovoltaic (PV) devices, presenting a new avenue for research.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"122 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2024-10-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142383950","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 manuscript explores the electronic and optical characteristics of triazine‐graphdiyne (TA‐GDY) and triazine‐ and 1,4‐diethynylbenzene graphyne (TA‐BGY). The sheets are characterized using the density functional theory (DFT) method. The findings show that both TA‐GDY and TA‐BGY sheets exhibit semiconducting behavior with direct bandgaps, making them potentially valuable for nanoelectronic applications. The optical properties reveal anisotropic behavior under different polarization conditions. The static dielectric constants of TA‐GDY and TA‐BGY are close to that of graphene. The optical conductivity of the sheets is on the order of 105 in the visible and ultraviolet regions. TA‐GDY and TA‐BGY sheets show efficient light transmission and high optical absorption and conductivity across the electromagnetic spectrum. These findings demonstrate the promise of TA‐GDY and TA‐BGY as innovative nitrogen‐carbon materials for inclusion in photovoltaic systems and applications necessitating defense against ultraviolet rays.
{"title":"First Principles Study of Electro‐Optical Characteristics of Triazine‐Based Graphyne and Graphdiyne","authors":"Roya Majidi","doi":"10.1002/adts.202400722","DOIUrl":"https://doi.org/10.1002/adts.202400722","url":null,"abstract":"This manuscript explores the electronic and optical characteristics of triazine‐graphdiyne (TA‐GDY) and triazine‐ and 1,4‐diethynylbenzene graphyne (TA‐BGY). The sheets are characterized using the density functional theory (DFT) method. The findings show that both TA‐GDY and TA‐BGY sheets exhibit semiconducting behavior with direct bandgaps, making them potentially valuable for nanoelectronic applications. The optical properties reveal anisotropic behavior under different polarization conditions. The static dielectric constants of TA‐GDY and TA‐BGY are close to that of graphene. The optical conductivity of the sheets is on the order of 10<jats:sup>5</jats:sup> in the visible and ultraviolet regions. TA‐GDY and TA‐BGY sheets show efficient light transmission and high optical absorption and conductivity across the electromagnetic spectrum. These findings demonstrate the promise of TA‐GDY and TA‐BGY as innovative nitrogen‐carbon materials for inclusion in photovoltaic systems and applications necessitating defense against ultraviolet rays.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"3 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2024-10-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142374098","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 inhibitory action of three dopamine derivatives on Fe (110) in 1 m HCl aqueous solution is studied by Density‐functional theory (DFT) calculations combined with Monte Carlo molecular dynamics (MD) simulations. It is found that the predominant forms of these compounds at acid pH adsorb spontaneously onto the mild steel surface as the charge transfer fraction values are positive, and the aromatic rings of these forms approach the Fe (110) surface in parallel. The computed adsorption energy values exceed several hundred kcal mol−1, thereby establishing the efficacy of the proposed dopamine derivatives as inhibitors for mild steel corrosion. To interpret the data, reduced density gradient (RDG) calculations are conducted to analyze the non‐covalent interactions (NCI) between the Fe surface and adsorbed molecules. The results of these analyses show that all proposed inhibitors interact with the surface via electrostatic and van der Waals forces. Besides, the self‐diffusivity coefficient and radial distribution function (RDF) are estimated using dynamic simulations. These calculations reveal that corrosive species ( show low diffusivity values, and therefore reduced migration in the presence of a DA2 inhibitor film, thus leading to the formation of stable protective layers, followed by DA3, while the two forms of DA1 (neutral and protonated) show the highest diffusion values.
通过密度泛函理论（DFT）计算结合蒙特卡罗分子动力学（MD）模拟，研究了三种多巴胺衍生物在 1 m HCl 水溶液中对 Fe (110) 的抑制作用。研究发现，由于电荷转移分数值为正，这些化合物在酸性 pH 值下的主要形式会自发吸附到软钢表面，并且这些形式的芳香环会平行靠近铁 (110) 表面。计算得出的吸附能值超过了几百 kcal mol-1，从而确定了多巴胺衍生物作为低碳钢腐蚀抑制剂的功效。为了解释这些数据，我们进行了还原密度梯度（RDG）计算，以分析铁表面与吸附分子之间的非共价相互作用（NCI）。分析结果表明，所有建议的抑制剂都是通过静电力和范德华力与表面相互作用的。此外，还利用动态模拟估算了自扩散系数和径向分布函数（RDF）。计算结果表明，腐蚀性物质（显示出较低的扩散值，因此在 DA2 抑制剂薄膜存在的情况下，迁移量减少，从而形成稳定的保护层，其次是 DA3，而两种形式的 DA1（中性和质子化）显示出最高的扩散值。
{"title":"First Principles Investigations of Mild Steel Corrosion Inhibition by Dopamine Derivatives in HCl Solution","authors":"Abdallah Imjjad, Khalid Abbiche, Moulay Driss Mellaoui, Rachid Boutiddar, Rachid Oukhrib, Mouhi Eddine Hachim, Hanane Zejli, Khadija Marakchi, Souad El Issami, Majdi Hochlaf","doi":"10.1002/adts.202400226","DOIUrl":"https://doi.org/10.1002/adts.202400226","url":null,"abstract":"The inhibitory action of three dopamine derivatives on Fe (110) in 1 <jats:sc>m</jats:sc> HCl aqueous solution is studied by Density‐functional theory (DFT) calculations combined with Monte Carlo molecular dynamics (MD) simulations. It is found that the predominant forms of these compounds at acid pH adsorb spontaneously onto the mild steel surface as the charge transfer fraction values are positive, and the aromatic rings of these forms approach the Fe (110) surface in parallel. The computed adsorption energy values exceed several hundred kcal mol<jats:sup>−1</jats:sup>, thereby establishing the efficacy of the proposed dopamine derivatives as inhibitors for mild steel corrosion. To interpret the data, reduced density gradient (RDG) calculations are conducted to analyze the non‐covalent interactions (NCI) between the Fe surface and adsorbed molecules. The results of these analyses show that all proposed inhibitors interact with the surface via electrostatic and van der Waals forces. Besides, the self‐diffusivity coefficient and radial distribution function (RDF) are estimated using dynamic simulations. These calculations reveal that corrosive species ( show low diffusivity values, and therefore reduced migration in the presence of a DA2 inhibitor film, thus leading to the formation of stable protective layers, followed by DA3, while the two forms of DA1 (neutral and protonated) show the highest diffusion values.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"23 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2024-10-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142374097","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 systematically investigates the impact of various layers of the back surface field (BSF) on the performance of CH₃NH₃SnI₃ (MASnI₃)‐based lead‐free mixed organic–inorganic halide perovskite solar cells. By employing SCAPS‐1D (Solar Cell Capacitance Simulator in One Dimension) simulation software, the behavior of solar cells is analyzed incorporating BSF layers of CuI, NiO, ZnTe, and CBTS. The findings indicate that the inclusion of these BSF materials significantly enhances power conversion efficiency (PCE), with CBTS showing the highest PCE of 33.57%. The energy band diagrams reveal that the BSF layers effectively reduce recombination losses at the rear interface and improve charge carrier collection. Detailed analysis of photovoltaic parameters, such as open‐circuit voltage (Voc), short‐circuit current density (Jsc), fill factor (FF), and overall PCE, underscores the superiority of CBTS as optimal BSF materials. Temperature variation studies demonstrate that CBTS maintains superior performance across a range of temperatures, highlighting its potential for high‐efficiency, thermally stable perovskite solar cells. This comprehensive investigation provides valuable insights for optimizing the design and performance of MASnI₃‐based perovskite solar cells, with the aim of efficiencies greater than 33%.
{"title":"Probing the Impact of Four BSF Layers on MASnI3‐Based Lead‐Free Perovskite Solar Cells for >33% Efficiency","authors":"Md. Faruk Hossain, Md. Mahabur Rahman, Md. Harun‐Or‐Rashid, Mongi Amami, Lamia Ben Farhat, Md. Ferdous Rahman","doi":"10.1002/adts.202400662","DOIUrl":"https://doi.org/10.1002/adts.202400662","url":null,"abstract":"This study systematically investigates the impact of various layers of the back surface field (BSF) on the performance of CH₃NH₃SnI₃ (MASnI₃)‐based lead‐free mixed organic–inorganic halide perovskite solar cells. By employing SCAPS‐1D (Solar Cell Capacitance Simulator in One Dimension) simulation software, the behavior of solar cells is analyzed incorporating BSF layers of CuI, NiO, ZnTe, and CBTS. The findings indicate that the inclusion of these BSF materials significantly enhances power conversion efficiency (PCE), with CBTS showing the highest PCE of 33.57%. The energy band diagrams reveal that the BSF layers effectively reduce recombination losses at the rear interface and improve charge carrier collection. Detailed analysis of photovoltaic parameters, such as open‐circuit voltage (V<jats:sub>oc</jats:sub>), short‐circuit current density (J<jats:sub>sc</jats:sub>), fill factor (FF), and overall PCE, underscores the superiority of CBTS as optimal BSF materials. Temperature variation studies demonstrate that CBTS maintains superior performance across a range of temperatures, highlighting its potential for high‐efficiency, thermally stable perovskite solar cells. This comprehensive investigation provides valuable insights for optimizing the design and performance of MASnI₃‐based perovskite solar cells, with the aim of efficiencies greater than 33%.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"14 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2024-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142360218","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}
Maissa Slimane Tich Tich, Mohamed Kezzar, Usman, Somayah Abdualziz Alhabeeb, Hamiden Abd El-Wahed Khalifa, Sami Znaidia, Mohamed Rafik Sari
Researchers can learn more about energy losses, temperature distributions, and general flow characteristics by examining the distribution of Ohmic dissipation in the channels under various circumstances. Thus, in this scientific investigation, it delves into the intricate dynamics of Jeffery-Hamel flow for second-grade fluids under the influence of velocity slip, magnetic, and electric fields. A transformative journey is set out using the electro-hydromagnetic second-grade fluid theory as the basis. The regulating partial differential equations responsible for this fluid flow phenomenon experience a significant transformation, evolving into ordinary differential equations. Then, two distinct but powerful analytical methods are used to analyze these ordinary differential equations: the widely used Adomian decomposition method and the 4th–5th order Runge-Kutta Fehlberg method, which is enhanced by the shooting operation. Various factors influencing the skin friction coefficient and the dimensionless velocity (represented as “f”) of the second-grade fluid are examined. The electric and magnetic fields, the Deborah number, and the elusive velocity slip components are among the many physical variables that are observed. The behavior of the fluid inside the channel is affected by these parameters in the same way that cosmic bodies are affected by gravity. As it delves deeper into the topic of fluid dynamics, and makes some interesting discoveries. The lowest parts of the channel exhibit significantly less backflow; indicating a distinct lack of it. Similar to start alignment, this absence is observed when the Hartmann number rises, decreasing the reverse flow until it vanishes completely. In conclusion, these concepts may prove useful for enhancing designs in a range of engineering settings, including environmental remediation and groundwater management.
{"title":"Ohmic Dissipation on Jeffery-Hamel Flow of an Electrically Conducting Second-Grade Fluid in Converging and Diverging Channels Under Velocity Slip Effects: Semi-Analytical Simulations via ADM","authors":"Maissa Slimane Tich Tich, Mohamed Kezzar, Usman, Somayah Abdualziz Alhabeeb, Hamiden Abd El-Wahed Khalifa, Sami Znaidia, Mohamed Rafik Sari","doi":"10.1002/adts.202400825","DOIUrl":"https://doi.org/10.1002/adts.202400825","url":null,"abstract":"Researchers can learn more about energy losses, temperature distributions, and general flow characteristics by examining the distribution of Ohmic dissipation in the channels under various circumstances. Thus, in this scientific investigation, it delves into the intricate dynamics of Jeffery-Hamel flow for second-grade fluids under the influence of velocity slip, magnetic, and electric fields. A transformative journey is set out using the electro-hydromagnetic second-grade fluid theory as the basis. The regulating partial differential equations responsible for this fluid flow phenomenon experience a significant transformation, evolving into ordinary differential equations. Then, two distinct but powerful analytical methods are used to analyze these ordinary differential equations: the widely used Adomian decomposition method and the 4th–5th order Runge-Kutta Fehlberg method, which is enhanced by the shooting operation. Various factors influencing the skin friction coefficient and the dimensionless velocity (represented as “f”) of the second-grade fluid are examined. The electric and magnetic fields, the Deborah number, and the elusive velocity slip components are among the many physical variables that are observed. The behavior of the fluid inside the channel is affected by these parameters in the same way that cosmic bodies are affected by gravity. As it delves deeper into the topic of fluid dynamics, and makes some interesting discoveries. The lowest parts of the channel exhibit significantly less backflow; indicating a distinct lack of it. Similar to start alignment, this absence is observed when the Hartmann number rises, decreasing the reverse flow until it vanishes completely. In conclusion, these concepts may prove useful for enhancing designs in a range of engineering settings, including environmental remediation and groundwater management.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"25 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2024-09-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142329110","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 paper presents a Random Forest (RF) machine learning model that relates the DC characteristics and high‐frequency response of a carbon nanotube (CNT) tunnel field‐effect transistor (TFET) with highly doped pockets to the transistor parameters. The analysis of multiple factors for a complex structure as the one studied here becomes expensive with the ordinary simulation techniques and hence machine learning (ML) offers a proficient method to model and enhance the understanding of the key factors that influence the CNT TFET with pockets in considerably reduced time. Numerical simulations are used to generate the data on which the model is trained. This dataset comprises ten input features and four output attributes. The tuned model is capable of predicting the output characteristics of the device with minimal mean squared error (MSE). The RF model is also compared to other ML algorithms to demonstrate its advantage.
本文提出了一种随机森林（RF）机器学习模型，该模型将具有高掺杂空穴的碳纳米管（CNT）隧道场效应晶体管（TFET）的直流特性和高频响应与晶体管参数联系起来。对于本文研究的这种复杂结构，采用普通模拟技术对多种因素进行分析的成本很高，因此机器学习（ML）提供了一种熟练的建模方法，可在大大缩短的时间内加深对影响带凹槽碳纳米管隧道场效应晶体管的关键因素的理解。数值模拟用于生成数据，在此基础上对模型进行训练。该数据集包括十个输入特征和四个输出属性。调整后的模型能够以最小的均方误差（MSE）预测器件的输出特性。RF 模型还与其他 ML 算法进行了比较，以证明其优势。
{"title":"A Random Forest Model for Predicting and Analyzing the Performance of CNT TFET with Highly Doped Pockets","authors":"Ahmed Salah, David Yevick","doi":"10.1002/adts.202400607","DOIUrl":"https://doi.org/10.1002/adts.202400607","url":null,"abstract":"This paper presents a Random Forest (RF) machine learning model that relates the DC characteristics and high‐frequency response of a carbon nanotube (CNT) tunnel field‐effect transistor (TFET) with highly doped pockets to the transistor parameters. The analysis of multiple factors for a complex structure as the one studied here becomes expensive with the ordinary simulation techniques and hence machine learning (ML) offers a proficient method to model and enhance the understanding of the key factors that influence the CNT TFET with pockets in considerably reduced time. Numerical simulations are used to generate the data on which the model is trained. This dataset comprises ten input features and four output attributes. The tuned model is capable of predicting the output characteristics of the device with minimal mean squared error (MSE). The RF model is also compared to other ML algorithms to demonstrate its advantage.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"24 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2024-09-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142328963","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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