Journal of Physics and Chemistry of Solids最新文献

{"title":"Numerical design and analysis of bilayer absorber perovskite solar cells based on Cs2TiF6 and CsSnI3","authors":"Siham Mansouri ,&nbsp;Kamal Zeghdar ,&nbsp;Lakhdar Dehimi ,&nbsp;Fortunato Pezzimenti ,&nbsp;Ripel Chakma ,&nbsp;Abdullah M.S. Alhuthali ,&nbsp;Alsharef Mohammad ,&nbsp;Ayman A. Aly ,&nbsp;Nacer Badi ,&nbsp;Mohamed H.H. Mahmoud ,&nbsp;Rajesh Haldhar ,&nbsp;M. Khalid Hossain","doi":"10.1016/j.jpcs.2025.113494","DOIUrl":"10.1016/j.jpcs.2025.113494","url":null,"abstract":"<div><div>Lead-free all-inorganic perovskites have emerged as promising materials for environmentally sustainable photovoltaic technologies. In this study, SCAPS-1D simulations are employed to investigate the optoelectronic behavior of Cs₂TiF₆ and CsSnI₃ absorbers in both single-layer and bilayer device configurations. By systematically varying absorber thickness, acceptor doping concentration, and bulk defect density, the work establishes how these intrinsic material parameters influence charge generation, recombination dynamics, and overall device performance. The simulations show that Cs₂TiF₆-based devices exhibit high open-circuit voltage due to their wide bandgap, while CsSnI₃ enables strong current generation stemming from its narrow bandgap and efficient near-infrared absorption. Integrating the two materials into a bilayer absorber architecture combines these advantages, enhancing spectral utilization and promoting more effective charge separation across the internal interface. Under idealized low-defect conditions, the bilayer device reaches a maximum theoretical efficiency of 32.93 %, whereas realistic defect densities typical of solution-processed Cs-based perovskites (10¹⁵-10¹⁸ cm⁻³) yield efficiencies in the range of 12–26 %. The study further highlights the sensitivity of device behavior to defect concentration, doping levels, and absorber–absorber interface quality, and it clarifies how these factors shape the operational limits of lead-free perovskite solar cells. By mapping the relationships between absorber properties and photovoltaic response, the work outlines design principles that can support the development of scalable, stable, and high-performance lead-free perovskite photovoltaics.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"211 ","pages":"Article 113494"},"PeriodicalIF":4.9,"publicationDate":"2025-12-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145837014","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Development of a magnetic bifunctional catalyst based on modified carbon quantum dots for CO2 fixation under solvent- and cocatalyst-free conditions","authors":"Saeed Torabi,&nbsp;Golnoosh Ghafari Tirabadi,&nbsp;Mohammad Taghi Nazeri,&nbsp;Ahmad Shaabani","doi":"10.1016/j.jpcs.2025.113481","DOIUrl":"10.1016/j.jpcs.2025.113481","url":null,"abstract":"<div><div>The synergistic effect of multiple active centers is an efficient strategy for intelligent control in catalysis. However, the challenge lies in the simultaneous and organized integration of various active species into a porous support. Among the various classes of multifunctional catalysts, those containing both Lewis acid (LA) and Lewis base (LB) sites, which can facilitate cocatalyst-free cycloaddition of CO₂ with epoxides, have garnered significant attention. This study utilized carbon quantum dots (CQDs) as an efficient and environmentally friendly support to develop a magnetic bifunctional catalyst through a targeted approach. Specifically, pre-magnetized CQDs nanoparticles (CQDs@Fe₃O₄) were involved in the Betti three-component reaction (Betti-3CR) of pyridine-4-carbaldehyde and <em>β</em>-naphthol to introduce <em>α</em>-aminophenol functional groups onto CQDs as ligands. LA and LB sites were readily generated on the Betti-CQDs@Fe₃O₄ using cobalt salt and ethyl bromide, respectively. The resulting Co(II)@Betti-CQDs@Fe₃O₄ bromide was characterized through various analyses, including FT-IR, VSM, XRD, TEM, SEM, EDAX-EDS, TGA, BET, and ICP-OES. The effectiveness of Co(II)@Betti-CQDs@Fe₃O₄ bromide as a heterogeneous bifunctional catalyst was investigated in the CO₂ fixation reaction under solvent- and cocatalyst-free conditions. The results demonstrated that the desired products were synthesized rapidly with high yields. The favorable catalytic performance arises from the efficient CO₂ adsorption capacity of the CQDs as a magnetized support, combined with the synergistic effect of the LA and LB active centers in the bifunctional catalyst. Furthermore, this appealing catalyst is user-friendly, exhibits minimal leaching of cobalt into the reaction medium, displays significant CO₂ absorption capacity, and is readily reusable.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"211 ","pages":"Article 113481"},"PeriodicalIF":4.9,"publicationDate":"2025-12-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145836949","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"A comprehensive review of phosphate-based acid geopolymers: production, properties, and applications","authors":"Gabriel Tochetto ,&nbsp;Karine Goulart Oliveira ,&nbsp;Marco D'Agostini ,&nbsp;Giorgia Franchin ,&nbsp;Hamada Elsayed ,&nbsp;Dachamir Hotza ,&nbsp;Maria Eliza Nagel-Hassemer ,&nbsp;Paolo Colombo","doi":"10.1016/j.jpcs.2025.113489","DOIUrl":"10.1016/j.jpcs.2025.113489","url":null,"abstract":"<div><div>Phosphate-based geopolymers have emerged as versatile and sustainable materials with distinct advantages over traditional binders. Formed through acid-based activation, typically using phosphoric acid, these geopolymers exhibit unique features such as enhanced chemical resistance, tunable porosity, and compatibility with a wide range of raw materials, including industrial residues. This review provides a comprehensive overview of the synthesis mechanisms, structural evolution, and functional properties of phosphate-based geopolymers. Particular emphasis is placed on their applications in waste stabilization, soil remediation, and adsorption and catalytic processes for environmental management. Additionally, this study discusses current challenges and future research directions, including the optimization of synthesis parameters, the incorporation of additives such as laponite, bentonite, and silica to improve rheology and mechanical strength, and the development of hybrid systems that combine inorganic and organic components to tailor performance. By integrating recent findings, this review underscores the potential of phosphate-based geopolymers as next-generation materials for sustainable engineering and environmental remediation. This review adopts a process-structure-property-application framework to explain how precursor selection, mix design, and curing conditions govern the viability of phosphate geopolymers across targeted environmental and high-temperature applications, including emerging extrusion-based additive manufacturing.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"211 ","pages":"Article 113489"},"PeriodicalIF":4.9,"publicationDate":"2025-12-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145836899","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Nature and trend of defect doping in Ca3N2: A first-principles investigation","authors":"Shouze Qiu,&nbsp;Peng Xu,&nbsp;Liyin Zhang,&nbsp;Shun Guo,&nbsp;Jingya Tang","doi":"10.1016/j.jpcs.2025.113486","DOIUrl":"10.1016/j.jpcs.2025.113486","url":null,"abstract":"<div><div>The asymmetry in defect doping behavior has been widely observed across various nitride materials. In this study, we report a significant doping asymmetry in α-Ca₃N₂: p-type doping is strongly inhibited, whereas n-type doping is comparatively achievable, with lighter elements demonstrating greater effectiveness as dopants than their heavier counterparts. Using hybrid functional calculations in conjunction with self-consistent Fermi level analysis, we conduct a comprehensive first-principles investigation into the defect physics and doping characteristics of the wide-bandgap alkaline-earth nitride α-Ca₃N₂. Our findings indicate that intrinsic defects inherently favor n-type conductivity in α-Ca₃N₂, while p-type doping faces substantial challenges. These limitations arise primarily from the prevalence of nitrogen vacancies, the scarcity of dopants that simultaneously possess high solubility and shallow acceptor levels, and the relatively low valence band maximum (VBM) of Ca₃N₂. For n-type doping, elements including H, Si, Ge, Ga, O, and S are identified as viable candidates, with interstitial Si and Ge exhibiting particularly high doping efficiencies, whereas other dopants show limited efficacy. This observed doping trend not only extends to other group-II nitrides but also offers valuable guidance for the development of wide-bandgap nitride semiconductors more broadly.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"211 ","pages":"Article 113486"},"PeriodicalIF":4.9,"publicationDate":"2025-12-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145837415","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Time-resolved microwave conductivity of P25 TiO2: Distinguishing light-induced electron and hole transport","authors":"C. Colbeau-Justin ,&nbsp;A. Kanaev","doi":"10.1016/j.jpcs.2025.113488","DOIUrl":"10.1016/j.jpcs.2025.113488","url":null,"abstract":"<div><div>Time-resolved microwave conductivity measurements were carried out on P25 TiO₂ powder, dry and wetted with ethanol and water, at room temperature with pulsed laser excitation at 360 nm. Using a power-law model, major channels of the charge relaxation kinetics were distinguished and identified. These are related to recombination of (1) electrons with holes trapped on shallow bulk defects and (2) electrons released from surface/bulk states with deeply trapped holes. The shallow bulk traps form a reservoir of energy in equilibrium with the continuous band states preserving the plasma-like charges recombination during ∼200 ns after the excitation. On a longer μs-ms timescale the recombination slows down because of the deep hole traps population, matching the power law kinetics.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"211 ","pages":"Article 113488"},"PeriodicalIF":4.9,"publicationDate":"2025-12-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145837419","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Structural, microstructural, impedance spectroscopy and dielectric studies on La2Co1-xZnxMnO6 (x=0, 0.05 and 0.1) double perovskite","authors":"Swagatika Mohanty ,&nbsp;A.K. Biswal ,&nbsp;J. Ray","doi":"10.1016/j.jpcs.2025.113497","DOIUrl":"10.1016/j.jpcs.2025.113497","url":null,"abstract":"&lt;div&gt;&lt;div&gt;La&lt;sub&gt;2&lt;/sub&gt;Co&lt;sub&gt;1-x&lt;/sub&gt;Zn&lt;sub&gt;x&lt;/sub&gt;MnO&lt;sub&gt;6&lt;/sub&gt; (x = 0, 0.05 and 0.1) samples were synthesized via the sol–gel auto-combustion method and systematically characterized. Rietveld refinement of room-temperature X-ray diffraction confirmed a single-phase monoclinic structure (space group &lt;em&gt;P2&lt;/em&gt;&lt;sub&gt;&lt;em&gt;1&lt;/em&gt;&lt;/sub&gt;&lt;em&gt;/n&lt;/em&gt;), with negligible change in lattice parameters at 5 % Zn substitution but a pronounced expansion at 10 %. Analysis of FESEM images revealed the increase in average grain sizes: 112 ± 35 nm (x = 0), 121 ± 36 nm (x = 0.05) and 187 ± 66 nm (x = 0.1), with reduced porosity:15.3 % (x = 0), 14 % (x = 0.05) and 5.74 % (x = 0.1) upon Zn doping. Impedance spectra analysed using the Havriliak–Negami model yielded resistance (R), relaxation time (&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mi&gt;τ&lt;/mi&gt;&lt;mi&gt;Z&lt;/mi&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt;), asymmetry (α), and broadness (β) parameters, showing a significant rise in R and &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;msub&gt;&lt;mi&gt;τ&lt;/mi&gt;&lt;mi&gt;z&lt;/mi&gt;&lt;/msub&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt; for the 10 % doped sample across all temperatures. A.C. electrical transport examined from temperature dependent ‘R’ followed variable-range hopping (VRH), with Mott temperatures (&lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;msub&gt;&lt;mi&gt;T&lt;/mi&gt;&lt;mn&gt;0&lt;/mn&gt;&lt;/msub&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt;) of 1.186 × 10&lt;sup&gt;9&lt;/sup&gt; K, 1.54 × 10&lt;sup&gt;9&lt;/sup&gt; K, and 6.568 × 10&lt;sup&gt;9&lt;/sup&gt; K for x = 0, 0.05, and 0.1, respectively. Density of states of the charge carriers at the Fermi level are &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;mn&gt;2.34&lt;/mn&gt;&lt;mo&gt;×&lt;/mo&gt;&lt;msup&gt;&lt;mn&gt;10&lt;/mn&gt;&lt;mn&gt;19&lt;/mn&gt;&lt;/msup&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt; ev&lt;sup&gt;−1&lt;/sup&gt;.cm&lt;sup&gt;−3&lt;/sup&gt; for x = 0, &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;mn&gt;1.83&lt;/mn&gt;&lt;mo&gt;×&lt;/mo&gt;&lt;msup&gt;&lt;mn&gt;10&lt;/mn&gt;&lt;mn&gt;19&lt;/mn&gt;&lt;/msup&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt; ev&lt;sup&gt;−1&lt;/sup&gt;.cm&lt;sup&gt;−3&lt;/sup&gt; for x = 0.05 and &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;mn&gt;3.60&lt;/mn&gt;&lt;mo&gt;×&lt;/mo&gt;&lt;msup&gt;&lt;mn&gt;10&lt;/mn&gt;&lt;mn&gt;18&lt;/mn&gt;&lt;/msup&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt; ev&lt;sup&gt;−1&lt;/sup&gt;.cm&lt;sup&gt;−3&lt;/sup&gt; for x = 0.1. A conduction crossover pertaining to trapped state of shallow donors was observed in the 10 % doped sample between temperature range 303 K–363 K with activation energy 0.049 eV &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;msub&gt;&lt;mi&gt;τ&lt;/mi&gt;&lt;mi&gt;z&lt;/mi&gt;&lt;/msub&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt; shows thermally activated behaviour with Activation energy (&lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;msub&gt;&lt;mi&gt;E&lt;/mi&gt;&lt;mi&gt;a&lt;/mi&gt;&lt;/msub&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt;) values 0.33 eV (x = 0), 0.35 eV (x = 0.05) and 0.53 eV (x = 0.1). Shallow trap state is also seen in temperature dependent &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;msub&gt;&lt;mi&gt;τ&lt;/mi&gt;&lt;mi&gt;z&lt;/mi&gt;&lt;/msub&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt; for x = 0.1 has value 0.041 eV. Modulus spectra fitted with the Kohlrausch–Williams–Watts function calculated ‘&lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;msub&gt;&lt;mi&gt;τ&lt;/mi&gt;&lt;mi&gt;m&lt;/mi&gt;&lt;/msub&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt;’, which corroborated the increased relaxation time and existence of shallow trap state for x = 0.1 with that of &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;msub&gt;&lt;mi&gt;τ&lt;/mi&gt;&lt;mi&gt;z&lt;/mi&gt;&lt;/msub&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt;. The respective activation energies are 0.37 eV, 0.44 eV, 0.79 eV and 0.034 eV for x = 0, 0.05, 0.1 and shallow trap state of x = 0.1 respectively. DC conduction also follo","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"211 ","pages":"Article 113497"},"PeriodicalIF":4.9,"publicationDate":"2025-12-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145880471","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Band structure of structural fragments in Zr0·25Ti0·75Se2","authors":"A.I. Merentsov ,&nbsp;A.S. Shkvarin ,&nbsp;M.S. Postnikov ,&nbsp;A. Yu Kuznetsova ,&nbsp;P. Dudin ,&nbsp;J. Avila ,&nbsp;A.N. Titov","doi":"10.1016/j.jpcs.2025.113496","DOIUrl":"10.1016/j.jpcs.2025.113496","url":null,"abstract":"<div><div>The nano-ARPES experiment in combination with scanning photoelectron microscopy (SPEM) measurements provided nanoscale visualization of “pseudodoping” and insight into the electronic structure of the Zr₀_·₂₅Ti₀_·₇₅Se₂ mixed crystal with inhomogeneous morphology. Using SPEM and Nano-ARPES we found the formation of the TiSe₂-based and ZrSe₂-based coherently bonded structural fragments. The appearance of the electron pocket in the <em>M′</em> point of the Brillouin zone of TiSe₂-based fragment confirmed the charge transfer from the ZrSe₂-based fragments, which suppress charge-density-wave transition in TiSe₂-based fragments.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"211 ","pages":"Article 113496"},"PeriodicalIF":4.9,"publicationDate":"2025-12-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145836897","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"High-fidelity modeling and validation of triple-absorber solar cell with post-transition metal perovskite absorbers","authors":"Venkateswarlu G. ,&nbsp;C.V.M. Chaturvedi ,&nbsp;E. Sampad ,&nbsp;Umakanta Nanda ,&nbsp;J. Bhaskara Rao ,&nbsp;Chih-Chieh Hsu","doi":"10.1016/j.jpcs.2025.113492","DOIUrl":"10.1016/j.jpcs.2025.113492","url":null,"abstract":"<div><div>The transition towards eco-friendly and lead-free photovoltaic technologies has accelerated research into post-transition metal halide absorbers for their favorable optoelectronic properties with environmental safety. In this work, we propose a novel Triple-Absorber Post-Transition Metal Architecture (TAPTMA) comprised of FTO/SnO₂/Cs₃Bi₂Br₉/Cs₂AgSbBr₆/CsSnGeI₃/P3HT. This configuration has SnO<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> as the electron transport layer, P3HT as the hole transport layer, and an absorber Cs₃Bi₂Br₉ interlayer to help efficient band alignment and charge transfer between sub-cells. SCAPS-1D simulation results show an open-circuit voltage (Voc) of 1.12 V, a short-circuit current density (Jsc) of 36.02 mA/cm², a fill factor (FF) of 87.29%, and a power conversion efficiency (PCE) of 35.21%. These high-performance values come from the complementary optical absorption of the absorber layers, which enables broad-spectrum light absorption and reduced thermalization losses. The proposed TAPTMA’s non-toxic composition with optimized interfacial engineering, and superior efficiency positions it as a strong candidate for next-generation, stable, and environmentally friendly photovoltaics.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"211 ","pages":"Article 113492"},"PeriodicalIF":4.9,"publicationDate":"2025-12-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145836895","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synergistic structural-electrochemical enhancement in ternary perovskite BiCrO3/GO/PANI over the binary BiCrO3/GO system for high-performance supercapacitors","authors":"Aisha Siddiqa ,&nbsp;Malika Rani ,&nbsp;Aqeel Ahmad Shah ,&nbsp;Akram Ibrahim","doi":"10.1016/j.jpcs.2025.113470","DOIUrl":"10.1016/j.jpcs.2025.113470","url":null,"abstract":"<div><div>The escalating global shift toward renewable energy has underscored the need for efficient and durable energy storage systems. Supercapacitors, owing to their rapid charge–discharge capability and long life cycle, offer an attractive route toward sustainable power technologies. In this study, BiCrO₃ perovskite nanocomposite was integrated with graphene oxide (GO) 2D material, via the co-precipitation method and a Bismuth Cromiam oxide Perovskite/graphene oxide/Polyaniline (BiCrO₃/GO/PANI) ternary nanocomposite was synthesized via situ-polymerization method to assess superior electrochemical performance. Structural, morphological, and surface characteristics were analyzed using XRD, SEM and FT-IR techniques. Electrochemical performance was evaluated using CV, GCD, and EIS analyses. Integration of GO enhanced redox activity and surface area, enabling a high specific capacitance of 1580 F g⁻¹ at 2 A g⁻¹ along with an energy density of 169.96 Wh kg⁻¹ and power density of 1648 W kg⁻¹. The BiCrO₃/GO/PANI ternary electrode exhibited excellent performance, delivering a specific capacitance of 1980 F g⁻¹, an energy density of 205.04 Wh kg⁻¹, and a power density of 1654 W kg⁻¹, with 90.9 % capacitance retention after 1000 cycles. EIS results of ternary nanocomposite revealed reduced charge-transfer impedence and internal resistance, confirming the nanocomposite's superior conductivity and stability in high-performance energy storage applications.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"211 ","pages":"Article 113470"},"PeriodicalIF":4.9,"publicationDate":"2025-12-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145880372","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Performance analysis of halide perovskites Be3NX3 (X=F, Cl, Br) with multiple hole and electron transport layers using DFT, SCAPS-1D and deep learning methods","authors":"Indrojit Paul ,&nbsp;Bipul Chandra Biswas ,&nbsp;Asadul Islam Shimul ,&nbsp;S. AlFaify ,&nbsp;A.M. Elbasiony ,&nbsp;Mohamed Benghanem ,&nbsp;Md. Azizur Rahman","doi":"10.1016/j.jpcs.2025.113493","DOIUrl":"10.1016/j.jpcs.2025.113493","url":null,"abstract":"<div><div>Concerns about the environment have led to a shift in focus from lead-based perovskite solar cells (PSCs) to safer alternatives such as Be₃NX₃ (X = F, Cl, Br). This research uses density functional theory (DFT) to examine the structural, electrical, and optical properties, with a particular focus on environmental safety and light-harvesting efficiency. The band gaps determined using GGA-PBE techniques were 6.255 eV for Be₃NF₃, 1.476 eV for Be₃NCl₃, and 0.484 eV for Be₃NBr₃. The bandgap of Be₃NCl₃ is located within the ideal range (0.8–2.2 eV) for photovoltaic applications, making it a potential candidate. The SCAPS-1D simulator was utilized to assess several device designs incorporating various hole transport layers (HTLs) and electron transport layers (ETLs). Out of the 30 configurations that were evaluated, the Al/FTO/SnS₂/Be₃NCl₃/Cu₂O/Ni arrangement attained an open-circuit voltage (V_OC) of 1.1781 V, a peak power conversion efficiency (PCE) of 29.90 %, with a fill factor (FF) of 88.85 %, and a short-circuit current density (J_SC) of 28.5621 mA/cm². Furthermore, this research employs eight deep learning algorithms to evaluate and classify the design variables that most significantly impact key performance metrics, particularly PCE. The Bidirectional GRU (BiGRU) model is distinguished by its superior performance, attaining a mean squared error (MSE) of 1.422 and a remarkable R² value of 0.98, so establishing itself as the most precise model for performance prediction. In addition, the investigation evaluates the influence of material properties on the model's output, highlighting the substantial impact of the defect density and absorbent section characteristics on the overall efficiency. These findings provide significant insights for experimental researchers, facilitating the advancement of extremely efficient and cost-effective solar technologies.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"211 ","pages":"Article 113493"},"PeriodicalIF":4.9,"publicationDate":"2025-12-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145837013","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}