Advanced Theory and Simulations最新文献

{"title":"Capturing and Sensing the Toxic Volatile Pollutants SO2, NO2, and O3 From Fireworks Using Modified Graphene Oxide – Insights from First Principle Calculations","authors":"Janaranjani Sekar, Rohith Ramasamy, Rajadurai Vijay Solomon","doi":"10.1002/adts.202400676","DOIUrl":"https://doi.org/10.1002/adts.202400676","url":null,"abstract":"Despite the captivating and colorful fireworks displays in the sky, their immediate emissions significantly contribute to airborne pollutants in the troposphere, particularly trace metals and carbonaceous species in size-segregated aerosols. These pollutants release harmful gases like SO₂, NO₂, and O₃, which pose serious health risks. Therefore, tracing and trapping these toxic volatile pollutants (TVPs) is crucial for addressing air pollution concerns. Graphene oxide (GO), known for its advanced sensing capabilities, is an ideal material due to its oxygen functional groups, particularly hydroxyl (─OH) and epoxy groups (─O), which enhance its adsorption properties. This study investigates the adsorption behavior of ─O and ─OH functionalized GO toward common TVPs found in fireworks (SO₂, NO₂, and O₃) from a computational perspective. The most stable orientation with high adsorption energy has been determined through surface stability and electronic property analyses. Further investigation into charge density and transfer, electrical conductivity, and recovery time provides deeper insights into the material's effectiveness. This research emphasizes the importance of TVPs removal during festival emissions, highlighting the potential of GO for improving air quality control during such events.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"11 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-01-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142935050","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Modeling and Simulation of AlPN/GaN High Electron Mobility Transistor","authors":"Husna Hamza, Anwar Jarndal","doi":"10.1002/adts.202401115","DOIUrl":"https://doi.org/10.1002/adts.202401115","url":null,"abstract":"AlPN is a relatively new semiconductor alloy capable of providing high two‐dimensional electron gas Two‐Dimensional Electron Gas (2DEG) densities on the order of 1013 cm<jats:sup>−2</jats:sup> at a heterojunction interface with GaN. The phosphorus molar fraction can be adjusted to achieve lattice‐matched AlPN/GaN heterojunctions with strong spontaneous polarization. This consequently induces more electrons at the interface, resulting in lower sheet resistance compared to an AlGaN/GaN heterojunction, making AlPN an optimal barrier in high electron mobility transistors High Electron Mobility Transistors (HEMTs). In this work, an AlPN/GaN HEMT is simulated and compared with a corresponding AlGaN/GaN HEMT. The AlPN/GaN HEMT exhibits a maximum drain current density of 1.85 A/mm, which is double that of the AlGaN/GaN HEMT, enabling this device to achieve higher power densities at high frequencies. The AlPN/GaN HEMT shows a peak transconductance of 0.293 S/mm, more than three times higher than that of the AlGaN/GaN HEMT, which can be exploited for sensor applications, as the sensitivity of the HEMT is directly proportional to the transconductance. Furthermore, the AlPN/GaN HEMT attained a lower noise figure than the AlGaN/GaN HEMT, which is crucial for low‐noise amplifier design. Therefore, it is beneficial to improve the fabrication and growth techniques of AlPN devices for stable production.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"117 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-01-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142929127","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Inverse Design of AlGaN/GaN HEMT RF Device with Source Connected Field Plate","authors":"Aurick Das, Saimur Rahman Arnab, Xiaofeng Xiang, Rafid Hassan Palash, Toiyob Hossain, Bejoy Sikder, Eiji Yagyu, Marika Nakamura, Koon Hoo Teo, Nadim Chowdhury","doi":"10.1002/adts.202401207","DOIUrl":"https://doi.org/10.1002/adts.202401207","url":null,"abstract":"This study introduces a novel approach in the prediction, design, and optimization of Breakdown Voltage (BV) and Leakage Current in AlGaN/GaN High Electron Mobility Transistors (HEMTs) with a source-connected field plate (SCFP) using an Artificial Neural Network (ANN) model. For the first time, the concept of inverse design is applied to the HEMT structures, enabling the accurate prediction of structural parameters from key performance metrics. Additionally, a novel method for predicting current collapse based on the peak electric field in the access region is proposed, offering a faster alternative to traditional pulsed DC analysis. The electrical performance of the reference device is optimized through a unique approach that combines a genetic algorithm with the ANN model, incorporating data augmentation to ensure high accuracy. The ANN demonstrated exceptional precision, achieving an &lt;span data-altimg=\"/cms/asset/c4863f7d-b2d8-454b-89d5-454791b33b35/adts202401207-math-0001.png\"&gt;&lt;/span&gt;&lt;mjx-container ctxtmenu_counter=\"1\" ctxtmenu_oldtabindex=\"1\" jax=\"CHTML\" role=\"application\" sre-explorer- style=\"font-size: 103%; position: relative;\" tabindex=\"0\"&gt;&lt;mjx-math aria-hidden=\"true\" location=\"graphic/adts202401207-math-0001.png\"&gt;&lt;mjx-semantics&gt;&lt;mjx-msup data-semantic-children=\"0,1\" data-semantic- data-semantic-role=\"latinletter\" data-semantic-speech=\"normal upper R squared\" data-semantic-type=\"superscript\"&gt;&lt;mjx-mi data-semantic-annotation=\"clearspeak:simple\" data-semantic-font=\"normal\" data-semantic- data-semantic-parent=\"2\" data-semantic-role=\"latinletter\" data-semantic-type=\"identifier\"&gt;&lt;mjx-c&gt;&lt;/mjx-c&gt;&lt;/mjx-mi&gt;&lt;mjx-script style=\"vertical-align: 0.363em;\"&gt;&lt;mjx-mn data-semantic-annotation=\"clearspeak:simple\" data-semantic-font=\"normal\" data-semantic- data-semantic-parent=\"2\" data-semantic-role=\"integer\" data-semantic-type=\"number\" size=\"s\"&gt;&lt;mjx-c&gt;&lt;/mjx-c&gt;&lt;/mjx-mn&gt;&lt;/mjx-script&gt;&lt;/mjx-msup&gt;&lt;/mjx-semantics&gt;&lt;/mjx-math&gt;&lt;mjx-assistive-mml display=\"inline\" unselectable=\"on\"&gt;&lt;math altimg=\"urn:x-wiley:25130390:media:adts202401207:adts202401207-math-0001\" display=\"inline\" location=\"graphic/adts202401207-math-0001.png\" xmlns=\"http://www.w3.org/1998/Math/MathML\"&gt;&lt;semantics&gt;&lt;msup data-semantic-=\"\" data-semantic-children=\"0,1\" data-semantic-role=\"latinletter\" data-semantic-speech=\"normal upper R squared\" data-semantic-type=\"superscript\"&gt;&lt;mi data-semantic-=\"\" data-semantic-annotation=\"clearspeak:simple\" data-semantic-font=\"normal\" data-semantic-parent=\"2\" data-semantic-role=\"latinletter\" data-semantic-type=\"identifier\" mathvariant=\"normal\"&gt;R&lt;/mi&gt;&lt;mn data-semantic-=\"\" data-semantic-annotation=\"clearspeak:simple\" data-semantic-font=\"normal\" data-semantic-parent=\"2\" data-semantic-role=\"integer\" data-semantic-type=\"number\"&gt;2&lt;/mn&gt;&lt;/msup&gt;${rm R}^{2}$&lt;/annotation&gt;&lt;/semantics&gt;&lt;/math&gt;&lt;/mjx-assistive-mml&gt;&lt;/mjx-container&gt; score of 99% and an error rate below 1%. To validate the model's predictions, TCAD simulations were performed on the Pareto-optimal solutions, yielding a minim","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"294 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-01-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142929338","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Elucidating the Potential of Nonlinear Optical Behavior of Azo Dyes for Advanced Laser‐Based Technologies","authors":"Muhammad Naeem Mustafa, Fakhar Hussain, Muzammil Hussain, Riaz Hussain, Khurshid Ayub, Shabbir Muhammad, Muhammad Usman Khan, Mudssra Ehsan, Muhammad Adnan","doi":"10.1002/adts.202401202","DOIUrl":"https://doi.org/10.1002/adts.202401202","url":null,"abstract":"Organic nonlinear optical materials have received immense attention owing to their extensive applications in optoelectronics and photonics. Nonlinear optical (NLO) materials are significant components of data processing devices, optical computing, optical fibers, modulators, sensors, ultra‐fast switches, and optical storage devices. Therefore, an effort is made to explore the electronic and NLO response of commercially available azo dyes such as Tartrazine (E102), Yellow 2G (E107), Sunset Yellow (E110), Azorubine (E122), Amaranth (E123), Ponceau 4R (E124), and Allura Red (E129) using density functional theory. Frontier molecular orbital analysis reveals that the azo dyes’ energy gap (E<jats:sub>H‐L</jats:sub>) ranges from 5.30 to 6.88 eV. E122 contains the narrowest bandgap of 5.30 eV compared to others. The total density‐of‐state and noncovalent interactions analyses confirm the charge transfer and type of interactions in various regions of the azo dyes. Molecular electrostatic potential maps reveal that the azo dyes are involved in significant charge distribution regions favourable for the enhancement of NLO response. Moreover, the highest first hyperpolarizability (<jats:italic>β<jats:sub>o</jats:sub></jats:italic>3ggn ) value of 4184.87 au is also observed for E122, making it a better candidate for high‐performance NLO material than others. Therefore, these results may advance the development of NLO materials for efficient laser‐based technologies.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"203 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-01-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142929128","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Pressure Effects on Physical Properties of Binary Rare Earth Mono-Pnictide YBi for Optoelectronics Applications","authors":"Md. Lokman Ali, Zihad Hossain, Sanzida Naznin Mim, Samiron Kumar Saha","doi":"10.1002/adts.202401066","DOIUrl":"https://doi.org/10.1002/adts.202401066","url":null,"abstract":"Binary rare earth mono-pnictides (REMPs) have garnered significant attention for their unique multifaceted nature and versatility. This study comprehensively explores the structural, mechanical, elastic, electronic, optical, thermodynamic, and vibrational properties of YBi using density functional theory (DFT) calculations under pressure. Furthermore, electronic property analysis uncovers the metallic behavior of YBi, with and without spin–orbit coupling, while optical properties exhibit pressure dependency, including infrared dielectric impact, Drude-like metallic behavior, pressure-dependent refractive index changes, high UV reflectivity, and transitions, suggesting potential applications in solar heating reduction. Moreover, the study highlights YBi's direction-dependent mechanical behavior and moderate anisotropic characteristics, indicating a trend toward stronger anisotropy with increasing pressure. Investigation of the enthalpy, Gibbs free energy, total entropy, heat capacity, and Debye temperature of YBi across different pressures and temperatures sheds light on its thermodynamic stability and vibrational modes within the crystal lattice. Additionally, this study indicates dynamic stability against mechanical perturbations, with the phonon density of states shifting toward higher values under external pressure. Overall, this study highlights the multifaceted nature of YBi, positioning it as a promising material for both fundamental research and practical applications.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"27 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-01-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142929336","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Generalizability of Graph Neural Network Force Fields for Predicting Solid‐State Properties","authors":"Shaswat Mohanty, Yifan Wang, Wei Cai","doi":"10.1002/adts.202401058","DOIUrl":"https://doi.org/10.1002/adts.202401058","url":null,"abstract":"Machine‐learned force fields (MLFFs) promise to offer a computationally efficient alternative to ab initio simulations for complex molecular systems. However, ensuring their generalizability beyond training data is crucial for their wide application in studying solid materials. This work investigates the ability of a graph neural network (GNN)‐based MLFF, trained on Lennard–Jones Argon, to describe solid‐state phenomena not explicitly included during training. The MLFF's performance is assessed in predicting phonon density of states (PDOS) for a perfect face‐centered cubic (FCC) crystal structure at both zero and finite temperatures. Additionally, vacancy migration rates and energy barriers are evaluated in an imperfect crystal using direct molecular dynamics (MD) simulations and the string method. Notably, vacancy configurations are absent from the training data. These results demonstrate the MLFF's capability to capture essential solid‐state properties with good agreement to reference data, even for unseen configurations. Data engineering strategies are further discussed to enhance the generalizability of MLFFs. The proposed set of benchmark tests and workflow for evaluating MLFF performance in describing perfect and imperfect crystals pave the way for reliable application of MLFFs in studying complex solid‐state materials.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"81 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-01-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142917017","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"In Silico Study on the Geometry of Thermal Transducers in Magnetothermal Stimulation","authors":"Noy Midler, Ekaterina Kuznetsova, Shahar Shalom, Dilorom Begmatova, Dekel Rosenfeld","doi":"10.1002/adts.202401071","DOIUrl":"https://doi.org/10.1002/adts.202401071","url":null,"abstract":"Hyperthermia therapy involves the controlled elevation of tissue temperature. It holds promise as a therapeutic modality for various medical applications, including tissue ablation and the activation of thermosensitive cellular mechanisms. This study leverages finite element modeling (FEM) of nanomaterial-mediated hyperthermia to optimize the geometry of the heat source within the tissue, with the goal of maximizing temperature distribution in solid and hollow organs, tailored for activation of heat-sensitive ion channels while aspiring to minimize tissue damage or ablation. The models consider physiological factors, such as surrounding fat tissues, vascularization, and fluids, and are developed to match rodent experiments with a scale-up to human scale organs. The two examined heat source configurations are direct injection of droplets of magnetic nanoparticles versus attached heat-generating magnetic transducers. The externally attached heat sources prove more effective at achieving therapeutic temperatures with minimal invasiveness, particularly in hollow organs. Furthermore, the simulations demonstrate the importance of heat source volume and density for uniform temperature distribution and reduced tissue damage. Human-scale models demonstrate the heat source and stimulation duration required for hyperthermia in organs. The suggested model is verified experimentally to match electrogenic cell modulation via heat-sensitive receptors, paving the way for more precise and safer treatments.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"35 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2024-12-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142905402","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Supporting Effect and Influence Law of Energy‐Absorbing Rockbolts in Soft Rock Roadway with Large Deformation","authors":"Ning Yang, Li‐yang Su, Wei‐teng Li, Xiu‐ming Li, Li‐yuan Wang, Yu‐chun Mei, Bing‐jun Sun","doi":"10.1002/adts.202400832","DOIUrl":"https://doi.org/10.1002/adts.202400832","url":null,"abstract":"To clarify the supporting effect and influencing factors of energy‐absorbing rockbolts in soft rock roadways with large deformation, by considering four factors including rock deformation, plastic zone, rockbolt force, and stress of the surrounding rock, comparative analysis of no‐rockbolt, conventional rockbolt, and energy‐absorbing rockbolt schemes is conducted. The effect of the energy‐absorbing rockbolt is analyzed based on a self‐developed numerical simulation program, and a study is conducted on the influence of five factors such as the energy‐absorption starting axial force, ultimate yielding distance on the supporting effect. The results show that: 1) Compared to conventional rockbolts, the energy‐absorbing rockbolts maintain a intact support system and continuously providing support resistance within 75 d of calculation. 2) Energy‐absorbing rockbolts significantly increase the maximum and minimum principal stresses of the roadway. The increase in maximum principal stress significantly enhances the range of the bearing arch in the surrounding rock. Energy‐absorbing rockbolts have a high capacity to compensate for radial stresses unloaded. 3) The greater the energy‐absorption starting axial force, the more significant the compensation effect of the rockbolts on the radial stress. Appropriately increasing the ultimate yielding distance and rockbolt length can effectively prevent rockbolt failure and control the area of plastic zone.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"328 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2024-12-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142901809","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Water Molecules Adsorption, Stability, and Optoelectronic Characteristics of Pb‐Free Hybrid Double Perovskites Cs2AgInX6 (X = Br, Cl) for Solar Cells Application: A DFT Analysis","authors":"Maryam Babaei, Vahid Ahmadi, Seyed Mojtaba Pakzad Moghadam","doi":"10.1002/adts.202401024","DOIUrl":"https://doi.org/10.1002/adts.202401024","url":null,"abstract":"The development of halide double perovskites has received a lot of interest from many researchers due to solving the problem of poor stability and toxicity of lead‐based perovskites, which hinders the commercialization of perovskite solar cells. Therefore, in this work, the adsorption of water molecules, stability, optical, and electronic properties of double perovskites Cs<jats:sub>2</jats:sub>AgInX<jats:sub>6</jats:sub> (X = Br, Cl) are investigated using Density Functional Theory (DFT) calculations. Theoretical analysis shows that these double perovskites are thermodynamically stable. The diffusion coefficient of water in layers of Cs<jats:sub>2</jats:sub>AgInBr<jats:sub>6</jats:sub> and Cs<jats:sub>2</jats:sub>AgInCl<jats:sub>6</jats:sub> is much lower than that of MAPbI<jats:sub>3</jats:sub> according to means square displacement analysis, and also based on values of adsorption energy, the hydrophilicity of the proposed structure is lower than that of PbI<jats:sub>2</jats:sub>‐terminated and MAI‐terminated surfaces. These materials demonstrate better ductility and mechanical stability than their corresponding 3D perovskites. For Cs<jats:sub>2</jats:sub>AgInBr<jats:sub>6</jats:sub> and Cs<jats:sub>2</jats:sub>AgInCl<jats:sub>6</jats:sub>, direct bandgap values are 1.49 and 3.14 eV, respectively, using hybrid Perdew‐Berke‐Ernzerhof + spin‐orbit‐coupling(PBE0+SOC) functional. Calculations of key solar cell parameters predict that Cs<jats:sub>2</jats:sub>AgInBr<jats:sub>6</jats:sub> may achieve efficiencies competitive with MAPbI<jats:sub>3</jats:sub> due to its high short‐circuit current, making it a promising stable, non‐toxic perovskite absorber material. This work provides fundamental insights that can guide further research on double perovskites for lead‐free, moisture‐resistant perovskite solar technologies.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"31 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2024-12-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142887801","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Comprehensive Spectroscopic Investigation of MoS2‐Solar Cells with Exclusive Zn3P2 as HTL Having Least Lattice Mismatches for 32.55% PCE","authors":"Atish Kumar Sharma, Ankita Srivastava, Prakash Kumar Jha, Keyur Sangani, Nitesh K. Chourasia, Ritesh Kumar Chourasia","doi":"10.1002/adts.202401237","DOIUrl":"https://doi.org/10.1002/adts.202401237","url":null,"abstract":"In this analytical study, four‐layer MoS<jats:sub>2</jats:sub>‐based renewable energy photovoltaic cell has been first introduced using SCAPS‐1d. Proposed cell has FTO as window layer, ZnSe as electron transport layer (ETL), MoS<jats:sub>2</jats:sub> as absorber layer, and an exclusive Zn<jats:sub>3</jats:sub>P<jats:sub>2</jats:sub> hole transport layer (HTL) with least lattice mismatch of about 1.8%. To explore highest performance through proposed novel solar cell configuration, simulation studies have been done on best possible optimized physical and electrical parameters. Simulated power conversion efficiency, short circuit current, open circuit voltage, and fill factor are 32.55%, 37.75 mA/cm<jats:sup>2</jats:sup>, 1038.4 mV, and 83.01% respectively. Further to investigate defect states between band levels, admittance, and impedance spectroscopic analysis has been done with an equivalent electrical circuit model obtained from EIS module. Present studies help to identify the carrier accumulation behavior at various least‐lattice mismatched interfaces and in bulk of four‐layer solar device. For this analysis, proposed renewable solar device is simulated for characteristics such as capacitance‐voltage (C‐V), capacitance‐frequency (C‐F), conductance‐voltage (G‐V), and conductance‐frequency (G‐F) under different suitable and practical physical conditions. In this technique, AC signal is applied to the solutions obtained from the semiconductor and continuity equations in SCAPS‐1d. Further, we have done an in‐depth analysis through these measurements.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"14 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2024-12-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142887800","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}