Advanced Theory and Simulations最新文献

{"title":"Comparative SCAPS-1D Device Modeling and Exploratory Machine-Learning Assessment of Lead-Free Cs2ErXCl6 (X = Au, Cu) Solar Cells","authors":"Ranadip Kundu","doi":"10.1002/adts.70550","DOIUrl":"10.1002/adts.70550","url":null,"abstract":"<div>\u0000 \u0000 <p>Lead-free Cs₂ErXCl₆ (X═Au, Cu) double perovskites were investigated at the device level using SCAPS-1D, with exploratory machine-learning analysis used to examine the resulting parameter–response space. The simulated ITO/TiO₂/Cs₂ErXCl₆/NiO/Au architecture was evaluated with respect to absorber thickness, bulk and interface defect densities, carrier concentration, transport-layer parameters, temperature, and electrical resistances. The calculations identify absorber thicknesses of approximately 0.8–0.9 µm and low defect densities as favorable operating regions within the adopted numerical domain. Cs₂ErAuCl₆ retains the higher simulated open-circuit voltage, whereas Cs₂ErCuCl₆ produces the larger short-circuit current density and a maximum raw SCAPS-1D PCE of 28.23%, compared with approximately 18% for the Au-based configuration. Because the Cu value exceeds the bandgap-specific Shockley–Queisser limit associated with the adopted 2.08 eV gap, it is interpreted strictly as an unconstrained model-domain output rather than a physically attainable efficiency. Supervised regression models were additionally evaluated using independent held-out testing and fivefold cross-validation. Their near-zero or negative R² values indicate limited global predictive generalization, so the machine-learning component is treated as an exploratory assessment rather than a high-fidelity surrogate. The study therefore emphasizes SCAPS-derived parameter sensitivities and highlights the need for experimental validation of transport, stability, and device performance.</p>\u0000 </div>","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"9 9","pages":""},"PeriodicalIF":3.2,"publicationDate":"2026-09-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148915608","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":"Ti@Ag14, as a Double-Magic Cluster. Superatomic and Spherical Aromatic Characteristics in an Oblate 18-ce Cage","authors":"Peter L. Rodríguez-Kessler,&nbsp;Alvaro Muñoz-Castro","doi":"10.1002/adts.70551","DOIUrl":"10.1002/adts.70551","url":null,"abstract":"<div>\u0000 \u0000 <p>The quest for persistent silver clusters, enables targeting candidates for designing novel atomically precise structures. Here, we evaluate the Ti@Ag₁₄ cluster as a highly symmetric oblate <i>D</i>_6d structure, featuring an endohedral Ti atom. The Ti-Ag₁₄ bonding interaction is sizable, which involves a balance between both stabilizing and steric repulsion contributions. The resulting cluster features a 1S²1P⁶1D¹⁰ superatomic shell structure which infers spherical aromatic characteristics, as confirmed by magnetic and electron delocalization analyses. Charge distribution over the van der Walls surface, unravel several localized σ-hole electron deficient regions at the cluster vertices, providing multiple reactive Lewis acidic sites. These features suggest Ti@Ag₁₄ as a <i>double-magic</i> cluster, as a novel stable spherical aromatic superatom with particular electronic and cluster surface properties.</p>\u0000 </div>","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"9 9","pages":""},"PeriodicalIF":3.2,"publicationDate":"2026-09-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148902303","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":"Existence, Uniqueness and Mittag–Leffler Stability of Variable-Order Fractional Stochastic Differential Equations With Lévy Noise","authors":"Rahim Shah,&nbsp;Zubaria Waqar,&nbsp;Alishba Iftikhar,&nbsp;Syed Omar Shah","doi":"10.1002/adts.70537","DOIUrl":"10.1002/adts.70537","url":null,"abstract":"<div>\u0000 \u0000 <p>In this paper, nonlinear stochastic differential systems with variable-order fractional derivatives driven by <span></span><math>\u0000 <semantics>\u0000 <mrow>\u0000 <mi>L</mi>\u0000 <mover>\u0000 <mi>e</mi>\u0000 <mo>́</mo>\u0000 </mover>\u0000 <mi>vy</mi>\u0000 </mrow>\u0000 <annotation>${rm L}acute{e}{rm vy}$</annotation>\u0000 </semantics></math> noise are considered. The introduced framework will capture both the nonlocal memory effects and abrupt stochastic perturbations, hence becoming a general model for complex dynamical processes. First, we determine sufficient conditions that ensure the existence and uniqueness of solutions by applying the Picard successive approximation method within the stochastic analysis framework. The long-term dynamics are then analyzed in detail, proving Mittag–Leffler Ulam–Hyers and Ulam–Hyers–Rassias stability by using a generalized Grönwall inequality and analytical properties of the Mittag–Leffler functions. Numerical simulations confirm the theoretical results and point out the effects of variable-order operators and nonlinear growth functions on the stability of systems. The manuscript further develops existing models by incorporating variable-order fractional calculus together with non-Gaussian <span></span><math>\u0000 <semantics>\u0000 <mrow>\u0000 <mi>L</mi>\u0000 <mover>\u0000 <mi>e</mi>\u0000 <mo>́</mo>\u0000 </mover>\u0000 <mi>vy</mi>\u0000 </mrow>\u0000 <annotation>${rm L}acute{e}{rm vy}$</annotation>\u0000 </semantics></math> noise and provides a strong tool for analysis and control of such complex systems, also in finance, biology, and engineering.</p>\u0000 </div>","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"9 9","pages":""},"PeriodicalIF":3.2,"publicationDate":"2026-09-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148894565","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":"Interfacial Electronic Coupling and Charge Redistribution in an Al-Intercalated Ti3C2F2 MXene Heterostructure","authors":"Junais Habeeb Mokkath","doi":"10.1002/adts.70547","DOIUrl":"10.1002/adts.70547","url":null,"abstract":"<div>\u0000 \u0000 <p>Intercalating metallic nanoclusters into layered materials provides a versatile strategy for tuning interfacial electronic coupling and charge redistribution at the nanoscale. Here, we investigate an Al nanocluster confined between <span></span><math>\u0000 <semantics>\u0000 <mrow>\u0000 <msub>\u0000 <mi>Ti</mi>\u0000 <mn>3</mn>\u0000 </msub>\u0000 <msub>\u0000 <mi>C</mi>\u0000 <mn>2</mn>\u0000 </msub>\u0000 <msub>\u0000 <mi>F</mi>\u0000 <mn>2</mn>\u0000 </msub>\u0000 </mrow>\u0000 <annotation>${rm Ti}_3{rm C}_2{rm F}_2$</annotation>\u0000 </semantics></math> MXene layers as a model metal–2D heterostructure using real-time time-dependent density functional theory and fragment-resolved analysis. Ground-state charge analysis reveals substantial electron transfer from the Al nanocluster to the MXene host, establishing a pre-existing interfacial polarization. Under resonant optical excitation, induced charge densities, energy-resolved carrier distributions, and transition-contribution maps show that the response is dominated by near-Fermi electronic transitions involving both subsystems. These transitions lead to selective carrier partitioning, with electron density preferentially associated with the MXene host and hole density retained on the Al nanocluster. The results identify nanoscale confinement and interfacial electronic coupling as key factors governing excitation-induced charge redistribution in MXene-based heterostructures.</p>\u0000 </div>","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"9 9","pages":""},"PeriodicalIF":3.2,"publicationDate":"2026-09-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148894554","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":"Octahedral Tilting and Cs-Rattling Induce High Thermoelectric Performance in a Lead-Free Vacancy-Ordered Halide Perovskite","authors":"Heena,&nbsp;Vineet Kumar Pandey,&nbsp;Saanvi Marethiya,&nbsp;Ambesh Dixit,&nbsp;Ajay Singh Verma,&nbsp;K. C. Bhamu","doi":"10.1002/adts.70536","DOIUrl":"10.1002/adts.70536","url":null,"abstract":"&lt;div&gt;\u0000 \u0000 &lt;p&gt;We investigated the structural, mechanical, and thermoelectric properties of lead-free vacancy-ordered double halide perovskites Cs&lt;sub&gt;2&lt;/sub&gt;TeX&lt;sub&gt;6&lt;/sub&gt; (X = Cl, Br, I) using first-principles calculations combined with semiclassical Boltzmann transport theory. The electronic structure was calculated using the PBE functional including spin–orbit coupling (SOC), and the bandgaps were corrected using the HSE06 hybrid functional through a scissor operator approach. The calculated bandgaps are 3.27, 2.50, and 1.55 eV for Cs&lt;sub&gt;2&lt;/sub&gt;TeCl&lt;sub&gt;6&lt;/sub&gt;, Cs&lt;sub&gt;2&lt;/sub&gt;TeBr&lt;sub&gt;6&lt;/sub&gt;, and Cs&lt;sub&gt;2&lt;/sub&gt;TeI&lt;sub&gt;6&lt;/sub&gt;, respectively. The electronic band structure of Cs&lt;sub&gt;2&lt;/sub&gt;TeI&lt;sub&gt;6&lt;/sub&gt; exhibits a coexistence of light and heavy bands near the band edges, which favors a balance between a high Seebeck coefficient and enhanced electrical conductivity. As a result, Cs&lt;sub&gt;2&lt;/sub&gt;TeI&lt;sub&gt;6&lt;/sub&gt; shows superior thermoelectric performance with a maximum figure of merit ZT &lt;span&gt;&lt;/span&gt;&lt;math&gt;\u0000 &lt;semantics&gt;\u0000 &lt;mo&gt;≈&lt;/mo&gt;\u0000 &lt;annotation&gt;$approx$&lt;/annotation&gt;\u0000 &lt;/semantics&gt;&lt;/math&gt; 1.97 at 800 K for an electron concentration of 3.35 &lt;span&gt;&lt;/span&gt;&lt;math&gt;\u0000 &lt;semantics&gt;\u0000 &lt;mo&gt;×&lt;/mo&gt;\u0000 &lt;annotation&gt;$times$&lt;/annotation&gt;\u0000 &lt;/semantics&gt;&lt;/math&gt; 10&lt;span&gt;&lt;/span&gt;&lt;math&gt;\u0000 &lt;semantics&gt;\u0000 &lt;msup&gt;\u0000 &lt;mrow&gt;&lt;/mrow&gt;\u0000 &lt;mn&gt;19&lt;/mn&gt;\u0000 &lt;/msup&gt;\u0000 &lt;annotation&gt;$^{19}$&lt;/annotation&gt;\u0000 &lt;/semantics&gt;&lt;/math&gt; &lt;span&gt;&lt;/span&gt;&lt;math&gt;\u0000 &lt;semantics&gt;\u0000 &lt;msup&gt;\u0000 &lt;mi&gt;cm&lt;/mi&gt;\u0000 &lt;mrow&gt;\u0000 &lt;mo&gt;−&lt;/mo&gt;\u0000 &lt;mn&gt;3&lt;/mn&gt;\u0000 &lt;/mrow&gt;\u0000 &lt;/msup&gt;\u0000 &lt;annotation&gt;${rm cm}^{-3}$&lt;/annotation&gt;\u0000 &lt;/semantics&gt;&lt;/math&gt;. The high ZT primarily originates from its low lattice thermal conductivity (&lt;span&gt;&lt;/span&gt;&lt;math&gt;\u0000 &lt;semantics&gt;\u0000 &lt;mo&gt;∼&lt;/mo&gt;\u0000 &lt;annotation&gt;$sim$&lt;/annotation&gt;\u0000 &lt;/semantics&gt;&lt;/math&gt; 0.41 W &lt;span&gt;&lt;/span&gt;&lt;math&gt;\u0000 &lt;semantics&gt;\u0000 &lt;mrow&gt;\u0000 &lt;msup&gt;\u0000 &lt;mi&gt;m&lt;/mi&gt;\u0000 &lt;mrow&gt;\u0000 &lt;mo&gt;−&lt;/mo&gt;\u0000 &lt;mn&gt;1&lt;/mn&gt;\u0000 &lt;/mrow&gt;\u0000 &lt;/msup&gt;\u0000 &lt;msup&gt;\u0000 &lt;mi&gt;K&lt;/mi&gt;\u0000 &lt;mrow&gt;\u0000 &lt;mo&gt;−&lt;/mo&gt;\u0000 &lt;mn&gt;1&lt;/mn&gt;\u0000 &lt;/mrow&gt;\u0000 &lt;/msup&gt;\u0000 &lt;/mrow&gt;\u0000 &lt;annotation&gt;${rm m}^{-1}{rm K}^{-1}$&lt;/annotation&gt;\u0000 &lt;/semantics&gt;&lt;/math&gt; at 300 K), arising from weak Te-I bonding, localized TeX&lt;sub&gt;6&lt;/sub&gt; octahedra, and enhanced phonon scattering associated with transverse acoustic and optical phonon modes. These findings highlight Cs&lt;sub&gt;2&lt;/sub&gt;TeI&lt;sub&gt;6&lt;/sub&gt; as a promis","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"9 9","pages":""},"PeriodicalIF":3.2,"publicationDate":"2026-09-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148895897","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":"First Principles Insights Into Electronic, Adsorptive, and Diffusive Properties of Goldene for Advanced Energy Storage Applications","authors":"Arjun Suvilal,&nbsp;Anjaly Baiju Krishna,&nbsp;Rakhesh Vamadevan","doi":"10.1002/adts.70548","DOIUrl":"10.1002/adts.70548","url":null,"abstract":"<div>\u0000 \u0000 <p>Two-dimensional (2D) goldene has recently emerged as an intriguing metallic nanosheet, yet its electrochemical potential remains largely unexplored. Using comprehensive density functional theory (DFT) calculations, the present work demonstrates that goldene exhibits exceptional promise as a high-performance electrode material for lithium-ion batteries and supercapacitors. Pristine goldene shows excellent structural stability with a favorable cohesive energy of −2.63 eV atom⁻¹. Lithium preferentially adsorbs at the hollow site with moderate binding (−0.92 eV), ensuring reversible storage without clustering while preserving metallic conductivity. Goldene displays an ultralow Li-ion migration barrier of only 0.046 eV, which is further reduced to 0.032 eV when in contact with ethylene carbonate medium, enabling rapid ion transport. At full lithiation, the system maintains metallic behavior and delivers a specific capacity of 174 mAh g⁻¹ and a volumetric capacity of 1.17 Ah cm⁻³ finding application as electrode materials. AIMD simulations confirm robust thermal stability and Li⁺ diffusivity of 3.00 × 10⁻¹⁰ m² s⁻¹ at 300 K. Moreover, goldene exhibits outstanding quantum capacitance, reaching 832.21 µF cm⁻², surpassing graphene and several reported 2D materials. These results establish goldene as a versatile and highly promising electrode for next-generation energy storage devices.</p>\u0000 </div>","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"9 9","pages":""},"PeriodicalIF":3.2,"publicationDate":"2026-09-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148894553","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":"Strategies in Detection and Capturing of HCN Gas With BeN4 Nanosheet and Nanoribbons","authors":"L. Ponvijayakanthan,&nbsp;Neeraj K. Jaiswal,&nbsp;Haranath Ghosh","doi":"10.1002/adts.70523","DOIUrl":"10.1002/adts.70523","url":null,"abstract":"<div>\u0000 \u0000 <p>Hydrogen cyanide (HCN) is a highly toxic industrial compound that requires efficient sensors to prevent mishaps. In this study, nitrogen-rich <span></span><math>\u0000 <semantics>\u0000 <msub>\u0000 <mi>BeN</mi>\u0000 <mn>4</mn>\u0000 </msub>\u0000 <annotation>${rm BeN}_4$</annotation>\u0000 </semantics></math> nanosheets and nanoribbons are investigated for HCN sensing applications using first-principles computational methods. Our study proposes a novel dual-strategy approach that leverages defect engineering for reversible room-temperature sensing and nanoribbon edge chemistry for irreversible high-temperature scavenging. HCN is adsorbed onto a pristine monolayer only through physical interactions, causing insufficient perturbation for reliable detection. Nevertheless, HCN molecules exhibit significant adsorption over the <span></span><math>\u0000 <semantics>\u0000 <msub>\u0000 <mi>BeN</mi>\u0000 <mn>4</mn>\u0000 </msub>\u0000 <annotation>${rm BeN}_4$</annotation>\u0000 </semantics></math> surface at the nitrogen vacancy site. Further, comprehensive investigation suggest that <span></span><math>\u0000 <semantics>\u0000 <msub>\u0000 <mi>BeN</mi>\u0000 <mn>4</mn>\u0000 </msub>\u0000 <annotation>${rm BeN}_4$</annotation>\u0000 </semantics></math> can be an effective material for HCN gas sensing. In addition, the HCN adsorption behavior on <span></span><math>\u0000 <semantics>\u0000 <msub>\u0000 <mi>BeN</mi>\u0000 <mn>4</mn>\u0000 </msub>\u0000 <annotation>${rm BeN}_4$</annotation>\u0000 </semantics></math> nanoribbons revealed that HCN molecules exhibit strong binding affinities at nanoribbon edges, suggesting their potential applications in filters or scavengers. The electronic structure and quantum transport properties indicate that a chemiresistance-based electronic device for HCN detection is viable at room temperature, using <span></span><math>\u0000 <semantics>\u0000 <msub>\u0000 <mi>BeN</mi>\u0000 <mn>4</mn>\u0000 </msub>\u0000 <annotation>${rm BeN}_4$</annotation>\u0000 </semantics></math> with an N-vacancy, with reasonable recovery times. Furthermore, the <span></span><math>\u0000 <semantics>\u0000 <msub>\u0000 <mi>BeN</mi>\u0000 <mn>4</mn>\u0000 </msub>\u0000 <annotation>${rm BeN}_4$</annotation>\u0000 </semantics></math> nanoribbons can serve as scavengers through the edge-binding process, even at elevated temperatures. Such advancements can significantly enhance the development of sensors capable of identifying and responding to HCN.</p>\u0000 </div>","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"9 9","pages":""},"PeriodicalIF":3.2,"publicationDate":"2026-09-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148894566","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":"Machine Learning–Based Optimization and Engineering of Rb\u0000 2\u0000 CuSbF\u0000 6\u0000 ‐Based Perovskite LEDs With Different Electron Transport Layers Using SETFOS","authors":"Mangey Ram Nagar,Niraj Agrawal,Mohd. Sazid,Anil Kumar Gautam,Mohit Garg","doi":"10.1002/adts.70557","DOIUrl":"https://doi.org/10.1002/adts.70557","url":null,"abstract":"ABSTRACT A machine‐learning approach is developed to optimize the Rb 2 CuSbF 6 ‐based perovskite light‐emitting diodes (PeLEDs). Using density functional theory, the structure, electronic, and optical properties of these materials, Rb 2 CuSbX 6 (X = F, Cl, Br) are explored and the properties needed for device modeling are determined. In light of these results, the electron transport layer (ETL) materials SnO 2 , TiO 2 , ZnO and WO 3 are systematically studied by the SETFOS. The results of the parametric sweep of the thickness of ETL, electron mobility, donor concentration, and refractive index show the best conditions to optimize the luminous efficacy, current efficiency, luminance, and external quantum efficiency (EQE). The nonlinear interactions among these parameters are captured by a Random Forest model trained with 3000 device configurations simulated and the model is able to predict the performance with high accuracy for all performance metrics as seen through R 2 = 0.997 and low RMSE. The feature importance analysis reveals that the two important parameters that affect the performance are the electron mobility in ETL and its thickness and the donor concentration, with little contribution from the refractive index. This physics‐informed framework offers a quantitative design rule for ETL engineering and fast optimization of high‐performance, lead‐free PeLEDs.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"20 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2026-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148923496","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":"A New Approach to Study Stability in a Lead‐Free Perovskite Cs\u0000 4\u0000 CuSb\u0000 2\u0000 Cl\u0000 12\u0000 ‐Based Solar Cell","authors":"Junbo Jia,Daniel Dodzi Yao Setsoafia,David Ompong,Hooman Mehdizadeh Rad,Kiran Sreedhar Ram,Jai Singh","doi":"10.1002/adts.70554","DOIUrl":"https://doi.org/10.1002/adts.70554","url":null,"abstract":"ABSTRACT We have simulated a solar cell of lead‐free inorganic perovskite Cs 4 CuSb 2 Cl 12 of the optimized structure, FTO/WS 2 /Cs 4 CuSb 2 Cl 12 /P 3 HT/Co, which is expected to be more stable compared with solar cells containing halide perovskite. First, a few different anode, electron transport layer, and hole transport layer materials are tried, and then the above best combination is found to give the highest power conversion efficiency. Following that, the thickness of the active layer, the concentration of the defect density in the interfaces of WS 2 /Cs 4 CuSb 2 Cl 12 and Cs 4 CuSb 2 Cl 12 /P 3 HT, and in the active layer are optimized. The optimal structure of FTO/WS 2 /Cs 4 CuSb 2 Cl 12 /P 3 HT/Co thus determined reveals J SC = 23.64 mA/cm 2 , V OC = 1.44 V, FF = 84.87% and PCE = 28.97%. We have also assessed the stability of this PSC by reducing the number of interfaces, which are apparently responsible for degradation. The above PSC without both HTL and ETL reveals a lower PCE of 18.9% but may be considered more stable, and the PSC without the ETL gives a PCE of 29.3% because this structure supports better charge carrier transport. As the active layer of this PSC is inorganic, it is expected to be more stable.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"5 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2026-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148923494","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":"Mathematical Modeling of Urbach Tail States in Semiconductors With Iso-valent Impurity Concentration","authors":"Dibya Prakash Kar,&nbsp;Pankaj R. Sagdeo","doi":"10.1002/adts.70540","DOIUrl":"10.1002/adts.70540","url":null,"abstract":"&lt;div&gt;\u0000 \u0000 &lt;p&gt;The electronic disorder in a semiconductor, commonly quantified in terms of Urbach energy (&lt;span&gt;&lt;/span&gt;&lt;math&gt;\u0000 &lt;semantics&gt;\u0000 &lt;msub&gt;\u0000 &lt;mi&gt;E&lt;/mi&gt;\u0000 &lt;mi&gt;U&lt;/mi&gt;\u0000 &lt;/msub&gt;\u0000 &lt;annotation&gt;${{E}_U}$&lt;/annotation&gt;\u0000 &lt;/semantics&gt;&lt;/math&gt;), is known to be influenced by both temperature and impurity concentration (&lt;span&gt;&lt;/span&gt;&lt;math&gt;\u0000 &lt;semantics&gt;\u0000 &lt;msub&gt;\u0000 &lt;mi&gt;n&lt;/mi&gt;\u0000 &lt;mi&gt;c&lt;/mi&gt;\u0000 &lt;/msub&gt;\u0000 &lt;annotation&gt;${{n}_c}$&lt;/annotation&gt;\u0000 &lt;/semantics&gt;&lt;/math&gt;). The temperature dependence of &lt;span&gt;&lt;/span&gt;&lt;math&gt;\u0000 &lt;semantics&gt;\u0000 &lt;msub&gt;\u0000 &lt;mi&gt;E&lt;/mi&gt;\u0000 &lt;mi&gt;U&lt;/mi&gt;\u0000 &lt;/msub&gt;\u0000 &lt;annotation&gt;${{E}_U}$&lt;/annotation&gt;\u0000 &lt;/semantics&gt;&lt;/math&gt; has been extensively investigated in various research articles, whereas a quantitative understanding of &lt;span&gt;&lt;/span&gt;&lt;math&gt;\u0000 &lt;semantics&gt;\u0000 &lt;msub&gt;\u0000 &lt;mi&gt;E&lt;/mi&gt;\u0000 &lt;mi&gt;U&lt;/mi&gt;\u0000 &lt;/msub&gt;\u0000 &lt;annotation&gt;${{E}_U}$&lt;/annotation&gt;\u0000 &lt;/semantics&gt;&lt;/math&gt; as a function of &lt;span&gt;&lt;/span&gt;&lt;math&gt;\u0000 &lt;semantics&gt;\u0000 &lt;msub&gt;\u0000 &lt;mi&gt;n&lt;/mi&gt;\u0000 &lt;mi&gt;c&lt;/mi&gt;\u0000 &lt;/msub&gt;\u0000 &lt;annotation&gt;${{n}_c}$&lt;/annotation&gt;\u0000 &lt;/semantics&gt;&lt;/math&gt; remains limited. In this work, we present an analytical theory of &lt;span&gt;&lt;/span&gt;&lt;math&gt;\u0000 &lt;semantics&gt;\u0000 &lt;msub&gt;\u0000 &lt;mi&gt;E&lt;/mi&gt;\u0000 &lt;mi&gt;U&lt;/mi&gt;\u0000 &lt;/msub&gt;\u0000 &lt;annotation&gt;${{E}_U}$&lt;/annotation&gt;\u0000 &lt;/semantics&gt;&lt;/math&gt; in iso-valent-doped semiconductors within the Edwards and Halperin–Lax theoretical framework, explicitly incorporating the screening Length (&lt;span&gt;&lt;/span&gt;&lt;math&gt;\u0000 &lt;semantics&gt;\u0000 &lt;msub&gt;\u0000 &lt;mi&gt;L&lt;/mi&gt;\u0000 &lt;mi&gt;s&lt;/mi&gt;\u0000 &lt;/msub&gt;\u0000 &lt;annotation&gt;${{L}_s}$&lt;/annotation&gt;\u0000 &lt;/semantics&gt;&lt;/math&gt;) to derive a scaling relation &lt;span&gt;&lt;/span&gt;&lt;math&gt;\u0000 &lt;semantics&gt;\u0000 &lt;mrow&gt;\u0000 &lt;msub&gt;\u0000 &lt;mi&gt;E&lt;/mi&gt;\u0000 &lt;mi&gt;U&lt;/mi&gt;\u0000 &lt;/msub&gt;\u0000 &lt;mo&gt;∝&lt;/mo&gt;\u0000 &lt;msubsup&gt;\u0000 &lt;mi&gt;n&lt;/mi&gt;\u0000 &lt;mi&gt;c&lt;/mi&gt;\u0000 &lt;mrow&gt;\u0000 &lt;mn&gt;1&lt;/mn&gt;\u0000 &lt;mo&gt;/&lt;/mo&gt;\u0000 &lt;mn&gt;2&lt;/mn&gt;\u0000 &lt;/mrow&gt;\u0000 &lt;/msubsup&gt;\u0000 &lt;/mrow&gt;\u0000 &lt;annotation&gt;${{E}_U} propto n_c^{1/2}$&lt;/annotation&gt;\u0000 &lt;/semantics&gt;&lt;/math&gt;. This theoretical formalism is experimentally verified through Hf-doped BaTiO&lt;sub&gt;3&lt;/sub&gt; and Cr-doped PrFeO&lt;sub&gt;3&lt;/sub&gt; samples. Additionally, the developed theoretical model enables estimation of","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"9 9","pages":""},"PeriodicalIF":3.2,"publicationDate":"2026-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148861056","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}