Advanced Theory and Simulations最新文献

{"title":"Exploring the Potential of CsGeI3 Photovoltaics: Simulation Based Investigation for Optimal Device Configuration and Efficiency","authors":"Roopam,&nbsp;Jyoteesh Malhotra,&nbsp;Jaya Madan,&nbsp;Rahul Pandey","doi":"10.1002/adts.70491","DOIUrl":"https://doi.org/10.1002/adts.70491","url":null,"abstract":"<div>\u0000 \u0000 <p>For generating lead-free photovoltaic devices, CsGeI₃ appears as a good alternative because they show significant benefits in terms of materials and also provides environmental compatibility. It focuses on increasing stability and removing toxicity from Perovskite solar cell (PSC) while introducing an inexpensive electron transport layer (ETL) material, n-TiO2. Subsequently, an intrinsic-CsGeI₃ absorber layer based on FTO/n-TiO₂/i-CsGeI₃/p-CsGeI₃/Au is proposed, which is economical for solar cell production. For performance analysis and modeling, the SCAPS-1D simulator has been used. Therefore, an innovative solar-cell device based on inorganic material CsGeI₃ is implemented. Simulating with the <i>p</i>-type of CsGeI₃ doped hole transport layer (HTL) material, accomplishing optimal device configurations, yielding a power conversion efficiency (PCE) of 11.07%, along with short circuit current density (J_sc) of 21.06 mA/cm², a fill factor (FF) of 65.15%, and an open circuit voltage (V_oc) of 0.81 volts for the configuration of FTO/n-TiO₂/i-CsGeI₃/p-CsGeI₃/Au.</p>\u0000 </div>","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"9 8","pages":""},"PeriodicalIF":3.2,"publicationDate":"2026-08-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148752481","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":"The Physical Origin of Ultralow Lattice Thermal Conductivity in Strongly Anharmonic Thermoelectric Materials Na2CdSe and Na2HgSe","authors":"Arslan Zulfiqar,&nbsp;Muhammad Saqib Arslan,&nbsp;Farooq Ahmad","doi":"10.1002/adts.70504","DOIUrl":"https://doi.org/10.1002/adts.70504","url":null,"abstract":"<div>\u0000 \u0000 <p>Extremely low lattice thermal conductivity is a decisive condition for the development of high-efficiency thermoelectric materials that can convert waste heat to electrical power. By means of first-principles calculations in conjunction with the Boltzmann transport theory, we have carried out a systematic study of structural and thermoelectric properties of Na₂CdSe and Na₂HgSe, especially focusing on their low lattice thermal conductivity and its origin. Besides the thermoelectric transport, the electronic and 3D mechanical properties have also been studied. Both compounds show extremely low room-temperature lattice thermal conductivity of 0.31 Wm⁻¹K⁻¹ for Na₂CdSe and 2.32 Wm⁻¹K⁻¹ for Na₂HgSe. Detailed studies of cumulative thermal conductivities, phonon mean free paths, Grüneisen parameter, group velocity, phonon lifetime, and scattering rates show that the ultralow thermal transport mainly originates from low phonon group velocities, short mean free paths, as well as small phonon lifetimes. HSE06 calculations show that Na₂CdSe and Na₂Hg Se possess direct bandgap of 0.32 and 0.67 eV, respectively. Both materials have excellent thermoelectric performance, exhibiting maximum ZT values of 1.62 for Na₂CdSe and 1.23 for Na₂HgSe at 460 and 800 K, respectively. These results demonstrate that Na₂CdSe and Na₂HgSe are promising for efficient thermoelectric energy conversion with intrinsically low lattice thermal conductivity.</p>\u0000 </div>","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"9 8","pages":""},"PeriodicalIF":3.2,"publicationDate":"2026-07-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148617380","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":"Direction-of-Arrival Estimation Method for Space-Time Coding Metasurfaces Based on Harmonic-Domain Complex Correlation","authors":"Baojun Chen,&nbsp;Zhongzheng Geng,&nbsp;Zhenglin Yuan,&nbsp;Jie Zhang,&nbsp;Yanjie Ju","doi":"10.1002/adts.70496","DOIUrl":"https://doi.org/10.1002/adts.70496","url":null,"abstract":"<div>\u0000 \u0000 <p>Space-Time Coding Digital Metasurfaces (STCDM) generate multiple harmonic components under electromagnetic illumination, offering additional degrees of freedom for wave sensing. Based on space-time coding metasurfaces, this paper proposes a harmonic-domain direction-of-arrival (DOA) estimation method based on complex correlation. By jointly utilizing the amplitude and phase of modulation harmonics, a harmonic fingerprint vector is constructed for each incident direction, and a precomputed angle database is established over the entire angular space. DOA estimation is achieved by maximizing the complex correlation between the observed harmonic vector and database entries. Unlike conventional subspace-based methods, the proposed approach avoids covariance matrix estimation and eigenvalue decomposition, enabling accurate DOA estimation under single-snapshot conditions. The unified complex-vector framework enhances angular resolution and noise robustness compared to methods using only amplitude or phase information. Simulation results demonstrate that high estimation accuracy is maintained even at low SNR, achieving an RMSE of 0.11° at −10 dB. This method provides a simple and effective solution for harmonic-domain DOA estimation in STCDM systems.</p>\u0000 </div>","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"9 8","pages":""},"PeriodicalIF":3.2,"publicationDate":"2026-07-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148617378","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":"From Electrons to Energy Conversion: A First-Principles Study of NbYAl (Y = Ni, Pd, and Pt) Half-Heusler Thermoelectrics","authors":"Beenaben S S,&nbsp;Srinivasan Manickam,&nbsp;Radha Sankararajan,&nbsp;Klinton Brito K","doi":"10.1002/adts.70499","DOIUrl":"https://doi.org/10.1002/adts.70499","url":null,"abstract":"<div>\u0000 \u0000 <p>An  ab initio investigation of the structural, mechanical, electronic, and thermoelectric properties of Nb-based half-Heusler alloys NbYAl (Y = Ni, Pd, and Pt) is presented for high-temperature energy conversion applications. Total energy optimization confirms that all NbYAl alloys crystallize in the thermodynamically stable half-Heusler structure. All compounds crystallize in the stable Y3-type half-Heusler structure and satisfy mechanical stability criteria, exhibiting ductile behavior. Electronic structure calculations reveal direct band gaps at the X point with band gap values of 0, 0.017, and 0.133 eV for NbNiAl, NbPdAl, and NbPtAl, respectively. Thermoelectric transport properties are evaluated using Boltzmann transport theory within the constant relaxation time approximation over the temperature range of 100–1200 K. The NbPtAl alloy exhibits superior p-type thermoelectric performance with a maximum ZT ∼0.70 at 1200 K, attributed to its large Seebeck coefficient, high power factor, and reduced lattice thermal conductivity. NbNiAl and NbPdAl shows the lower thermoelectric performance comparing to NbPtAl half-Heusler alloy. These results highlight NbYAl alloys as promising candidates for high-temperature thermoelectric applications.</p>\u0000 </div>","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"9 8","pages":""},"PeriodicalIF":3.2,"publicationDate":"2026-07-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148617036","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":"Chloride-Induced Descriptor Shift in the Oxygen Evolution Reaction on Metal-Doped Cobalt Phosphides: A First-Principles Study","authors":"Meena Rittiruam,&nbsp;Riri Jonuarti,&nbsp;Siti Zulaehah","doi":"10.1002/adts.70498","DOIUrl":"https://doi.org/10.1002/adts.70498","url":null,"abstract":"<div>\u0000 \u0000 <p>Seawater electrolysis is a promising route for sustainable hydrogen production but is challenged by chloride-induced performance loss at the anode. Density functional theory calculations were employed to investigate the oxygen evolution reaction (OER) on metal-doped cobalt phosphide surfaces under chloride-containing environments. Competitive adsorption between *OH and *Cl was examined on CoP (011) and (211) facets to evaluate surface selectivity. The results indicate a thermodynamic preference for oxygen intermediates, particularly on the (211) surface, which suppresses chloride adsorption. On clean surfaces, OER activity follows conventional scaling relations where ΔG(*OOH)−ΔG(*O) governs the activity trend. In contrast, the presence of adsorbed chloride perturbs surface energetics and shifts the governing descriptor toward ΔG(*OH), suggesting a chloride-induced modification of the OER reaction landscape. Dopant elements modulate the d-band center and surface charge, influencing both catalytic activity and chloride tolerance. These findings highlight the limitations of clean-surface descriptors and provide theoretical insight into catalyst behavior under chloride-containing environments relevant to seawater electrolysis.</p>\u0000 </div>","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"9 8","pages":""},"PeriodicalIF":3.2,"publicationDate":"2026-07-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148616598","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":"Hydrogen Storage Performance of XBeH3 (X = Mg, Ca, Sr) Hydrides: Insights From DFT and AIMD Simulations","authors":"H. Kerrai,&nbsp;E.M. Jalal,&nbsp;S. Elhadfi,&nbsp;J. Chenouf,&nbsp;O. Mennaoui,&nbsp;A. Ait M'hid,&nbsp;S. Mokhliss,&nbsp;R. El Mrabet,&nbsp;A. El Fadl","doi":"10.1002/adts.70497","DOIUrl":"https://doi.org/10.1002/adts.70497","url":null,"abstract":"&lt;div&gt;\u0000 \u0000 &lt;p&gt;Hydrogen storage remains a key challenge for the development of clean and sustainable energy technologies. In this work, the structural stability, electronic behavior, thermodynamic properties, and hydrogen storage performance of cubic &lt;span&gt;&lt;/span&gt;&lt;math&gt;\u0000 &lt;semantics&gt;\u0000 &lt;msub&gt;\u0000 &lt;mi&gt;XBeH&lt;/mi&gt;\u0000 &lt;mn&gt;3&lt;/mn&gt;\u0000 &lt;/msub&gt;\u0000 &lt;annotation&gt;${rm XBeH}_3$&lt;/annotation&gt;\u0000 &lt;/semantics&gt;&lt;/math&gt; hydrides, where X = Mg, Ca, and Sr, are investigated using first-principles calculations and ab initio molecular dynamics simulations. The optimized structures show negative formation energies, while phonon dispersion calculations confirm the dynamical stability of all three compounds. The thermal behavior was further examined by AIMD simulations, which show no structural degradation at 300 K. The electronic calculations reveal that all three compounds are metallic, a feature that could facilitate electronic charge redistribution during hydrogen absorption and desorption. &lt;span&gt;&lt;/span&gt;&lt;math&gt;\u0000 &lt;semantics&gt;\u0000 &lt;msub&gt;\u0000 &lt;mi&gt;MgBeH&lt;/mi&gt;\u0000 &lt;mn&gt;3&lt;/mn&gt;\u0000 &lt;/msub&gt;\u0000 &lt;annotation&gt;${rm MgBeH}_3$&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;msub&gt;\u0000 &lt;mi&gt;CaBeH&lt;/mi&gt;\u0000 &lt;mn&gt;3&lt;/mn&gt;\u0000 &lt;/msub&gt;\u0000 &lt;annotation&gt;${rm CaBeH}_3$&lt;/annotation&gt;\u0000 &lt;/semantics&gt;&lt;/math&gt;, and &lt;span&gt;&lt;/span&gt;&lt;math&gt;\u0000 &lt;semantics&gt;\u0000 &lt;msub&gt;\u0000 &lt;mi&gt;SrBeH&lt;/mi&gt;\u0000 &lt;mn&gt;3&lt;/mn&gt;\u0000 &lt;/msub&gt;\u0000 &lt;annotation&gt;${rm SrBeH}_3$&lt;/annotation&gt;\u0000 &lt;/semantics&gt;&lt;/math&gt; exhibit gravimetric hydrogen capacities of 8.32, 5.80, and 3.03 wt%, respectively. The estimated desorption temperatures are 516.75 K for &lt;span&gt;&lt;/span&gt;&lt;math&gt;\u0000 &lt;semantics&gt;\u0000 &lt;msub&gt;\u0000 &lt;mi&gt;MgBeH&lt;/mi&gt;\u0000 &lt;mn&gt;3&lt;/mn&gt;\u0000 &lt;/msub&gt;\u0000 &lt;annotation&gt;${rm MgBeH}_3$&lt;/annotation&gt;\u0000 &lt;/semantics&gt;&lt;/math&gt;, 376.40 K for &lt;span&gt;&lt;/span&gt;&lt;math&gt;\u0000 &lt;semantics&gt;\u0000 &lt;msub&gt;\u0000 &lt;mi&gt;CaBeH&lt;/mi&gt;\u0000 &lt;mn&gt;3&lt;/mn&gt;\u0000 &lt;/msub&gt;\u0000 &lt;annotation&gt;${rm CaBeH}_3$&lt;/annotation&gt;\u0000 &lt;/semantics&gt;&lt;/math&gt;, and 258.37 K for &lt;span&gt;&lt;/span&gt;&lt;math&gt;\u0000 &lt;semantics&gt;\u0000 &lt;msub&gt;\u0000 &lt;mi&gt;SrBeH&lt;/mi&gt;\u0000 &lt;mn&gt;3&lt;/mn&gt;\u0000 &lt;/msub&gt;\u0000 &lt;annotation&gt;${rm SrBeH}_3$&lt;/annotation&gt;\u0000 &lt;/semantics&gt;&lt;/math&gt;. On this basis, &lt;span&gt;&lt;/span&gt;&lt;math&gt;\u0000 &lt;semantics&gt;\u0000 &lt;msub&gt;\u0000 &lt;mi&gt;MgBeH&lt;/mi&gt;\u0000 &lt;mn&gt;3&lt;/mn&gt;\u0000 &lt;/msub&gt;\u0000 &lt;annotation&gt;${rm MgBeH}_3$&lt;/annotation&gt;\u0000 &lt;/semantics&gt;&lt;/math&gt; stands out as the most promising member of the series, although","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"9 8","pages":""},"PeriodicalIF":3.2,"publicationDate":"2026-07-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148616601","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":"Unveiling the Strain-Modulated Optoelectronic and Thermoelectric Properties of Silverene: A Comprehensive DFT Insight","authors":"Kamal Kumar,&nbsp;Abhishek Dhasmana,&nbsp;Soni Mishra,&nbsp;Pratik M. Gadhavi,&nbsp;Abhishek K. Mishra","doi":"10.1002/adts.70483","DOIUrl":"https://doi.org/10.1002/adts.70483","url":null,"abstract":"<div>\u0000 \u0000 <p>Two-dimensional (2D) nanomaterials have attracted significant research interest owing to their remarkable optoelectronic (OE) and thermoelectric (TE) properties. Silverene, a newly predicted two-dimensional (2D) monolayer (ML) of hexagonally close-packed (HCP) silver (Ag) atoms, is investigated for its strain-dependent properties and potential applications in flexible nanoelectronics. Using density functional theory (DFT), the OE and TE properties of pristine and biaxially strained silverene are systematically studied within a strain range of −10% to +10%. The results indicate that silverene retains its metallic character under both compressive and tensile strains, with Ag(d) orbitals predominantly contributing near the Fermi level (E_f). Strain induces pronounced shifts in orbital intensity and energy distribution, leading to significant modifications in the electronic structure. Optical properties, including absorption coefficient α(ω) and extinction coefficient k(ω), exhibit strong strain dependence, with maximum values observed at 10% compressive strain, while reflectivity R(ω) remains nearly unchanged. The refractive index n(ω) demonstrates regular variation, confirming effective optical tunability via strain engineering. TE analysis reveals that electrical conductivity and power factor increase significantly with compressive strain, achieving a maximum power factor of 6.13 × 10¹² Wm⁻¹K⁻²s⁻¹ and conductivity of 6.04 × 10²⁰ Ω⁻¹m⁻¹s⁻¹ at −5% strain. In contrast, tensile strain reduces these parameters, whereas thermal conductivity decreases during tension but increases at moderate compression.</p>\u0000 </div>","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"9 8","pages":""},"PeriodicalIF":3.2,"publicationDate":"2026-07-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148616637","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":"Sequential Learning of Raman Signatures From Attenuated Spectral Inputs Using Deep Neural Networks","authors":"Himanshu Yadav,&nbsp;Vikas Yadav,&nbsp;Soumik Siddhanta","doi":"10.1002/adts.70495","DOIUrl":"https://doi.org/10.1002/adts.70495","url":null,"abstract":"<div>\u0000 \u0000 <p>Raman spectroscopy suffers from inherently weak scattering, especially in organic and biological samples, limiting its utility for low-concentration analysis. Despite improvements in instrumentation, achieving an adequate signal-to-noise ratio in dilute aqueous systems remains challenging. To overcome this limitation, a deep learning (DL) framework was developed that performs spectral-to-spectral (S2S) regression rather than relying on classification or qualitative analysis. The framework reconstructs feature-rich Raman spectra from weak, noise-dominated inputs by learning concentration-dependent spectral transformations across the full frequency range, thereby preserving peak integrity and enhancing signal quality. Five chemically diverse compounds spanning 1 nM to 2 M concentrations were used to train and evaluate multiple architectures, including convolutional neural networks (CNNs), recurrent neural networks (RNNs). RNNs variant, BiLSTM demonstrated the highest accuracy in capturing long-range spectral dependencies, achieving superior R², RMSE, and SSIM metrics. Robustness was validated using Monte Carlo uncertainty quantification and a leave-one-sample-out (LOSO) strategy to assess generalization across unseen samples. This study presents a cost-effective and computation-driven strategy to simulate the rich Raman spectral features where conventional measurements fail. Beyond spectral reconstruction, the proposed approach can be extended to real-time biomedical diagnostics and the development of virtual spectral databases for ultra-low yield biologics and related molecules.</p>\u0000 </div>","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"9 8","pages":""},"PeriodicalIF":3.2,"publicationDate":"2026-07-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148616599","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":"Computational Screening of Aromatic and Heterocyclic Compounds as Corrosion Inhibitor Candidates: A DFT and Monte Carlo Simulation Study","authors":"Peshawa Hamad Ali,&nbsp;Dyari Mustafa Mamand,&nbsp;Rebaz Anwar Omer,&nbsp;Kamuran Saraç,&nbsp;Henar Sleman Hassan","doi":"10.1002/adts.70489","DOIUrl":"https://doi.org/10.1002/adts.70489","url":null,"abstract":"<div>\u0000 \u0000 <p>In this study, the corrosion inhibition potential of a series of aromatic and heterocyclic organic compounds was systematically investigated using Density Functional Theory (DFT) and Monte Carlo (MC) simulations. The electronic structures of carbazole, thiophene, azobenzene, coumarin, quinoline, pyridine, resorcinol, benzaldehyde, 4-nitroaniline, anthracene, Phenothiazine, aniline, hydroquinone, and fluorene were optimized, and their quantum chemical parameters were evaluated. The calculated HOMO and LUMO energies, energy gap (ΔE), dipole moment, electronegativity, global hardness, softness, and electrophilicity index were employed to assess the reactivity and corrosion inhibition capability of the investigated molecules. The results indicate that compounds possessing higher HOMO energies and lower energy gaps exhibit enhanced electron-donating ability and stronger interaction with the metal surface, favoring effective corrosion protection. Among the studied compounds, quinoline, anthracene, and fluorene demonstrated particularly favorable electronic characteristics for corrosion inhibition. Furthermore, Monte Carlo simulations on the Fe(110) surface revealed strong and stable adsorption behavior for Phenothiazine, azobenzene, and coumarin, as evidenced by their highly negative adsorption energies. The enhanced adsorption performance is attributed to the presence of heteroatoms and extended π-conjugated systems, which facilitate strong interactions with the metal surface. The combined DFT and MC results provide valuable insight into the structure–activity relationship governing corrosion inhibition and demonstrate the effectiveness of computational approaches for the screening and design of organic corrosion inhibitors.</p>\u0000 </div>","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"9 8","pages":""},"PeriodicalIF":3.2,"publicationDate":"2026-07-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148616600","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":"Improved Performance of Lead-Free CsGeI3 Perovskite Solar Cell With 2D Materials: GW Calculation and SCAPS-1D Guided Design and Optimization","authors":"Tirth Pancholi,&nbsp;Manasvi Raj,&nbsp;Abduljelili Popoola,&nbsp;Neeraj Goel,&nbsp;Ravi Kashikar,&nbsp;Rahul Kumar","doi":"10.1002/adts.70482","DOIUrl":"https://doi.org/10.1002/adts.70482","url":null,"abstract":"<div>\u0000 \u0000 <p>Substituting lead in perovskite materials with non-toxic elements offers a more sustainable, environmentally safe pathway for photovoltaic technologies. However, lower power conversion efficiency and stability remain challenges in the commercial development of lead-free perovskite-based solar cells. Here, we investigate a novel lead-free Ge-based halide perovskite-based solar cell architecture through incorporating emerging 2D materials to enhance photovoltaic performance. We first use Green-function-based, single-shot G0W0-BSE simulations to predict the electronic and optical properties of a CsGeI₃ perovskite, overcoming the inaccuracies of density-functional simulations. Furthermore, we examined the photovoltaic performance of the CsGeI₃ solar cells with and without 2D materials using SCAPS-1D. The optimized device with integrated 2D MoS₂ and ZnS at the CsGeI₃/transport-layer interfaces shows excellent performance, with a PCE of 31.92%, a <i>V</i>oc of 1.39 V, a <i>J</i>sc of 28.48 mA/cm², and an FF of 80.11%, compared with the device without 2D materials. Moreover, quantum efficiency analysis indicates that incorporating 2D materials extends the photon absorption range from ∼750 to 1050 nm, thereby enhancing the device's light-harvesting capability. The enhanced performance of the solar cell is attributed to broadened spectral absorption and cascade energy-level alignment with 2D materials. These results provide a viable pathway toward high-performance and sustainable photovoltaic applications.</p>\u0000 </div>","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"9 8","pages":""},"PeriodicalIF":3.2,"publicationDate":"2026-07-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148616531","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}