Journal of Physics and Chemistry of Solids最新文献

{"title":"Synthesis of Putranjiva seed-derived double activated carbon and its composite with NiO for enhanced performance of supercapacitor","authors":"Rita Kumari ,&nbsp;Vinamrita Singh ,&nbsp;Chhaya Ravi Kant","doi":"10.1016/j.jpcs.2025.112894","DOIUrl":"10.1016/j.jpcs.2025.112894","url":null,"abstract":"<div><div>The work presents a cost-effective, design strategy for developing eco-friendly, advanced electrode materials for sustainable energy storage systems. Putranjiva seed (biomass precursor)-derived carbon was activated two times (doubly activated) in a CO₂-inert atmosphere yielding a porous texture with enhanced surface area, and superior electrochemical properties. A double-activated carbon (DAC)/nickel oxide (NiO) composite, synthesized using a hydrothermal technique, demonstrated exceptional performance attaining a prominent specific capacitance of 641.98 F/g at 1.0 A/g. The enhanced conductivity, structural features, and surface area of 1322.27 m²/g make DAC@NiO an excellent candidate for high-performance supercapacitors. Furthermore, an asymmetric supercapacitor (ASC) employing DAC@NiO composite and DAC as a cathode and anode, respectively, delivered an impressive energy density and power density of 11.42 Wh/kg and 302.70 W/kg, respectively, exceeding several reported carbon-based ASCs. The device shows excellent cyclability with capacitance retention of 86.40 % and a Columbic efficiency of 91.20 % after 5000 charging/discharging cycles. The work endorses DAC@NiO composites as potentially valuable for advancing high-performance, scalable energy storage devices, and flagging future innovations in sustainable manufacturing.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"207 ","pages":"Article 112894"},"PeriodicalIF":4.3,"publicationDate":"2025-05-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144203340","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":"Exploring the battery-like pseudocapacitive behavior of bismuth ferrite-N doped rGO composites","authors":"U Harini ,&nbsp;Caroline Ponraj ,&nbsp;Sujoy Sarkar","doi":"10.1016/j.jpcs.2025.112905","DOIUrl":"10.1016/j.jpcs.2025.112905","url":null,"abstract":"<div><div>Perovskite bismuth ferrite (BiFeO₃) has emerged as a promising material for battery-supercapacitor hybrid (BSH) devices, owing to the redox activity of Bi³⁺ and Fe³⁺ ions. Integrating BiFeO₃ with two-dimensional (2D) materials effectively mitigates phase decomposition during charge-discharge cycles, thereby improving both performance and stability. In the present study, BiFeO₃/N-rGO composite is prepared using a one-pot hydrothermal method and is used as the electrode material to understand its energy storage behavior. The composite exhibited a crystallite size of 21 nm with suppression of Raman vibrational modes of BFO (4A₁+9E) with I_d/I_g ratio of 0.97, indicating successive anchoring of BFO onto the sheets of N-rGO exhibiting particle-on-a-sheet morphology. Subsequent investigation into the composite material's potential to store charge reveals that it behaves like a battery-like pseudo-capacitor, displaying a specific capacitance of 186, 328, and 440 Fg^-1 (in 0.5 M KOH, 1 M KOH, and 2 M KOH, respectively) at a current density of 1 Ag^-1 with a capacity value reaching up to 45, 65 mAhg⁻¹ (1 M KOH and 2 M KOH, respectively). Whereas the symmetric device constructed has an increase in power density from 591 to 2620 WKg^-1 with capacitance reaching up to 35 Fg⁻¹. During cyclic stability testing over 1500 cycles, the material retained 24 % of its initial capacitance and exhibited a coulombic efficiency of 51 %. Further, results from cyclic voltammetry (CV) and electrochemical impedance spectroscopy (EIS) confirm that the material possesses a redox behavior indicating a strong faradaic/diffusion-controlled process, indicating both supercapacitor and battery-like behavior. The results demonstrate that it could be widely applied to establish a supercapattery device which will offer a promising alternative to traditional batteries for sustainable and high-performance applications.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"207 ","pages":"Article 112905"},"PeriodicalIF":4.3,"publicationDate":"2025-05-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144223364","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":"Modulation of spin reorientation and exchange bias in SmMn0.25Fe0.75O3 orthoferrite single crystal","authors":"S. Sahoo ,&nbsp;S. Babu ,&nbsp;R. Hissariya ,&nbsp;D. Rout ,&nbsp;S. Singh ,&nbsp;R. Abrudan ,&nbsp;F. Radu ,&nbsp;D. Saini ,&nbsp;D. Mandal ,&nbsp;S.K. Mishra","doi":"10.1016/j.jpcs.2025.112891","DOIUrl":"10.1016/j.jpcs.2025.112891","url":null,"abstract":"<div><div>Futuristic multi-state storage devices and energy-efficient data storage sensors depend on advanced functional materials that manifest both spin and charge ordering. Here, we report the growth of SmMn_0.25Fe_0.75O₃ (SMFO) single crystals, which crystallize in an orthorhombic structure (space group: Pbnm), as determined through measurements of temperature-dependent X-ray diffraction (XRD). The SMFO crystals display varying physical properties due to modulation of the spin reorientation transition (SRT) Γ₄ → Γ₂ at 382 K, which is relatively lower than the 450 K transition reported in pristine SmFeO₃. Moreover, the addition of Mn (25 %) induces a new spin reorientation (T_SR1: Γ₂ → Γ₁) occurring at 175 K. The observed exchange-bias effect in the SMFO crystal shows a divergence at the onset of spin reorientation temperature. The spin canting angle in SMFO is characterized within the context of mixed ferromagnetic and antiferromagnetic domains. We further elaborate direct correlation between anisotropic lattice compression and the spin canting angles. The mutual competing <em>3d-3d</em> and <em>3d-4f</em> spin exchange interactions between the magnetic moments of Sm³⁺ ions and Fe³⁺ (Mn³⁺) ions, which results in minimal lattice distortions that break inversion symmetry. This leads to the Dzyaloshinskii-Moriya (D-M) interaction that further induces a net electric dipole moment. These experimental findings indicate that competing exchange interactions are crucial in controlling the exchange bias, spin-anisotropy, lattice distortion, and ferroelectricity, which are beneficial for the development of functional devices and their applications.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"207 ","pages":"Article 112891"},"PeriodicalIF":4.3,"publicationDate":"2025-05-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144203343","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":"Investigation of optoelectronic and thermoelectric properties of Gd-doped Sr2MgGe2O7: A DFT+U+SOC study for exploring high-performance LED phosphors","authors":"Salman Ahmad ,&nbsp;Asiya Zaman Khan","doi":"10.1016/j.jpcs.2025.112898","DOIUrl":"10.1016/j.jpcs.2025.112898","url":null,"abstract":"<div><div>This study employs Density Functional Theory (DFT) with Hubbard U corrections and spin-orbit coupling (SOC) to systematically investigate Gd-doped Sr₂MgGe₂O₇ for its optoelectronic and thermoelectric potential. Using the Full Potential Linearized Augmented Plane Wave (FP-LAPW) method (Wien2K package), we analyze structural stability, electronic band structures, optical and thermoelectric properties. Pristine Sr₂MgGe₂O₇ exhibits the highest thermodynamic stability (formation energy = −2.74 eV/atom), while Gd doping reduces stability slightly (−1.59 eV for single doping; −1.43 eV for double doping). Electronic calculations reveal a semiconductor-to-metal transition upon doping, driven by Gd 4f states near the Fermi level, with pristine Sr₂MgGe₂O₇ showing a wide bandgap (4.02 eV). Optically, 2Gd–Sr₂MgGe₂O₇ (12.5 % doping) demonstrates exceptional performance, with a static dielectric constant (ε₁(0) = 62.5) and enhanced visible-light absorption, critical for LED phosphors. Thermoelectrically, single Gd doping achieves the highest figure of merit (ZT = 0.027 at 100 K) due to suppressed thermal conductivity, whereas double doping boosts electrical conductivity but suffers from elevated thermal losses.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"207 ","pages":"Article 112898"},"PeriodicalIF":4.3,"publicationDate":"2025-05-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144212483","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":"Empowering rubidium-based halide PSCs: A deep dive into ETL material performance","authors":"Kumar Neupane ,&nbsp;Pratap Kumar Dakua ,&nbsp;Jayant Kumar Sahu ,&nbsp;Subba Rao Polamuri ,&nbsp;Amit Ved ,&nbsp;M. Chethan ,&nbsp;D.V.N. Ananth ,&nbsp;Raj Kumar ,&nbsp;Hemasri Karri ,&nbsp;Sagar Bhattarai","doi":"10.1016/j.jpcs.2025.112897","DOIUrl":"10.1016/j.jpcs.2025.112897","url":null,"abstract":"<div><div>This study uses the SCAPS-1D simulation system to investigate the feasibility of different ETL (Electron Transport Layer) candidates in rubidium-based halide perovskite solar cells (RbGeBr₃). Various ETLs, including TiO₂, SnO₂, IGZO, WS₂, SnS₂ and ZnMgO, are evaluated in terms of their effect on the energy band alignment, charge transport properties, and efficiency metrics. Simulation results indicate that WS₂ exhibits the highest performance with an efficiency of 33.43 %, followed by SnO₂ (32.7 %), ZnMgO (32.5 %), TiO2 (31.74 %), IGZO (29.58 %) and SnS₂ (27.17 %). The superior performance of WS₂ is attributed to its excellent electron mobility (∼100 cm²/Vs) and low conduction band offset, which enhances charge extraction and reduces recombination losses. The results demonstrate that WS₂ is the most promising ETL for Rb–PSCs, offering superior efficiency and charge transport characteristics. Further, the study expands to obtain the performance parameters w.r.t to thickness, defect density, temperature etc to validate the selected ETL material. This offers significant details regarding how ETLs are contributing to boosting the stability as well as efficiency of rubidium-based PSCs, contributing to the advancement of next-generation perovskite photovoltaics.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"207 ","pages":"Article 112897"},"PeriodicalIF":4.3,"publicationDate":"2025-05-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144167090","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":"Unlocking the potential of 2D material-based charge transport layers for flexible lead-free CsSnBr3 perovskite solar cells","authors":"Eri Widianto ,&nbsp;Hilman Imadul Umam ,&nbsp;Kardiman ,&nbsp;Muhammad Yusrul Hanna ,&nbsp;Nawa Yunia Ekariyani ,&nbsp;Muhammad Riswan ,&nbsp;Frendy Jaya Kusuma ,&nbsp;Shobih ,&nbsp;Natalita Maulani Nursam ,&nbsp;Iman Santoso","doi":"10.1016/j.jpcs.2025.112899","DOIUrl":"10.1016/j.jpcs.2025.112899","url":null,"abstract":"<div><div>In light of growing environmental concerns, the issues of toxicity and stability have impeded the progress of lead-based perovskite solar cells (PSCs), prompting the development of lead-free alternatives such as cesium tin bromide (CsSnBr₃) perovskites. This study provides a comprehensive evaluation of lead-free CsSnBr₃ integrated with a two-dimensional (2D) material charge-transporting layer, utilizing density functional theory (DFT) and one-dimensional solar cell capacitance simulator (SCAPS-1D). We systematically optimized various parameters to enhance the PSC performance, including the thickness of CsSnBr₃, defect density, interface defects, resistances, and operating temperature. These optimizations resulted in a notable simulated power conversion efficiency (PCE) of 25.11 %, accompanied by a short-circuit current density (J_SC) of 33.90 mA cm⁻², an open-circuit voltage (V_OC) of 0.894 V, and a fill factor (FF) of 82.82 %. The proposed device with refined parameters not only supports ongoing experimental efforts but also presents an innovative approach to structural optimization for all-inorganic flexible lead-free PSC devices, paving the way for future research in this field.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"207 ","pages":"Article 112899"},"PeriodicalIF":4.3,"publicationDate":"2025-05-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144189978","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":"Comment on \"Study of perovskite JDCl3 (J = Fr, and D = Ca, Sr, Ge, Sn) materials for smart window and optoelectronic applications: A computational predictions” J. Phys. Chem. Solids 205 (2025) 112771","authors":"Michal J. Winiarski","doi":"10.1016/j.jpcs.2025.112900","DOIUrl":"10.1016/j.jpcs.2025.112900","url":null,"abstract":"<div><div>In their recent article Shoukat Hussain et al. ¹ report the results of their density functional theory (DFT) calculations on a series of four Francium-bearing cubic perovskite materials Fr<em>D</em>Cl₃ (<em>D</em> = Ca, Sr, Ge, Sn), discussing their possible applications for smart windows and optoelectronics. In this comment, I highlight the issue of Fr instability that completely undermines the applicability of any Fr-based materials.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"207 ","pages":"Article 112900"},"PeriodicalIF":4.3,"publicationDate":"2025-05-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144195447","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":"Palladium nanoparticles supported on MnFe2O4/SiO2/TT as highly active and reusable catalysts for the reduction of nitroarenes and oxidation of sulfide","authors":"Mohammed Asiri ,&nbsp;Shelesh krishna saraswat ,&nbsp;Vicky Jain ,&nbsp;Suhas Ballal ,&nbsp;Rami Oweis ,&nbsp;Munthar Kadhim Abosaoda ,&nbsp;Abhayveer Singh ,&nbsp;Parminder Singh ,&nbsp;Subhashree Ray ,&nbsp;Aashna Sinha","doi":"10.1016/j.jpcs.2025.112883","DOIUrl":"10.1016/j.jpcs.2025.112883","url":null,"abstract":"<div><div>In this work, the TT-Pd complex immobilized onto the surface of MnFe₂O₄/SiO₂ magnetic nanoparticles was successfully prepared via a simple and inexpensive procedure. The prepared nanocatalyst was considered a robust and clean nanoreactor catalyst for the nitroarene and oxidation of sulfides under green conditions. This eco-friendly heterogeneous catalyst was characterized by Fourier transform infrared spectroscopy, X‐ray diffractometry, energy‐dispersive X‐ray spectroscopy, inductively coupled plasma‐atomic emission spectroscopy, thermogravimetric analysis, vibrating sample magnetometry, X-ray Photoelectron Spectroscopy, and scanning electron microscopy techniques. The use of green medium, easy separation, excellent reusability of the nanocatalyst, and short reaction time are some outstanding advantages of this method.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"207 ","pages":"Article 112883"},"PeriodicalIF":4.3,"publicationDate":"2025-05-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144242636","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, photoluminescence, and photo-catalytic analysis of Mn and Cr dual doped ZnS nanostructures via co-precipitation route","authors":"R. Vikkash ,&nbsp;S. Muthukumaran ,&nbsp;M. Rakchana","doi":"10.1016/j.jpcs.2025.112892","DOIUrl":"10.1016/j.jpcs.2025.112892","url":null,"abstract":"<div><div>Undoped ZnS, Mn = 4 % doped ZnS (Zn_0.96Mn_0.04S)<strong>, and</strong> Mn = 4 % and Cr = 2 % <strong>dual-doped</strong> ZnS (Zn_0.94Mn_0.04Cr_0.02S) nanostructures have been prepared using <strong>the</strong> chemical co-precipitation route. Cubic structure of ZnS with predominant peaks along <strong>the</strong> (111) plane was confirmed via X-ray diffraction studies<strong>, and</strong> also <strong>the</strong> basic cubic structure was not distorted by either single (Mn) or double (Mn, Cr) doping into Zn–S lattice. The modification in crystallite size <strong>(</strong>∼<strong>16</strong>–<strong>19 Å)</strong> lattice parameters<strong>, and</strong> peak position shift <strong>(∼28.5° - 28.8°)</strong> by doping suggested that Mn/Cr ions are appropriately substituted into <strong>the</strong> Zn–S lattice without altering the basic cubic structure. <strong>The modification in optical properties and fine-tuning of the energy gap (3.79</strong>–<strong>3.93 eV) by Mn/Cr-doping are useful for optoelectronic applications</strong>. The red shift/blue shift of <strong>the</strong> energy gap induced by Mn/Cr–ZnS is due to the exchange interaction between the electrons and explained by <strong>the</strong> energy level diagram. The existence of Cr and Mn in the Zn–Cr–Mn–S lattice was validated by Fourier transform <strong>Infra-red</strong> studies with appropriate functional groups. <strong>Yellowish-orange emission band centered at 571 nm in Mn/Cr doped ZnS is very useful to develop optical device applications such as organic LEDs and solar cells. The elevated photo-induced degradation efficiency (∼85.9 %) at Zn</strong>_{<strong>0.94</strong>}<strong>Mn</strong>_{<strong>0.04</strong>}<strong>Cr</strong>_{<strong>0.02</strong>}<strong>S is demonstrated by the collective effect of the generation of electron-hole pairs and their recombination, elevated optical properties, modification in energy gap, and Mn/Cr-induced new defect-linked states, and a</strong> consistent degradation rate was noticed even after four re-cycles.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"207 ","pages":"Article 112892"},"PeriodicalIF":4.3,"publicationDate":"2025-05-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144167089","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":"Thermodynamic stability and functional properties of YSr2Cu2-xFe1+xO7+δ oxides governed by specific defect interactions","authors":"K.S. Tolstov,&nbsp;E.I. Protasova,&nbsp;B.V. Politov,&nbsp;A.M. Shalamova,&nbsp;A. Yu Suntsov","doi":"10.1016/j.jpcs.2025.112884","DOIUrl":"10.1016/j.jpcs.2025.112884","url":null,"abstract":"<div><div>YSr₂Cu_2–xFe_1+xO_7+δ ferrocuprates (x = 0, 0.25, 0.5) with a perovskite-like structure were obtained using solid-state synthesis. A pronounced influence of oxygen deintercalation was found on the temperature dependences of electrical conductivity and linear elongation of ceramic samples at T &gt; 750 K, which was associated with the beginning of oxygen release in the gas phase. A defect structure model was proposed, which is based on electron exchange reactions between copper and iron ions, the incorporation of oxygen into the lattice from the gas phase with subsequent oxidation of iron ions, antisite defect formation and oxygen exchange between adjacent positions. Mathematical analysis made it possible to show good convergence of theoretical curves and experimental coulometric data, which also allowed to correctly reproduce thermogravimetric curves and experimentally measured Seebeck coefficient of YSr₂Cu_1.75Fe_1.25O_7+δ oxide.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"207 ","pages":"Article 112884"},"PeriodicalIF":4.3,"publicationDate":"2025-05-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144211929","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}