Journal of Physics and Chemistry of Solids最新文献

{"title":"Nickel and strontium-doped zinc oxide: A promising sorbent for methyl orange and methylene blue decolorization","authors":"B. Mohanavel ,&nbsp;K. Kesavan ,&nbsp;N. Siva Jyothi ,&nbsp;R. Shalini","doi":"10.1016/j.jpcs.2025.112694","DOIUrl":"10.1016/j.jpcs.2025.112694","url":null,"abstract":"<div><div>This study explores the enhanced photocatalytic activity of strontium (Sr) and nickel (Ni) co-doped zinc oxide (ZnO) films, synthesized using the spray pyrolysis method. By incorporating Sr and Ni into the ZnO matrix, the structural, optical, and photocatalytic properties of the films were systematically evaluated. Scanning electron microscopy and X-ray diffraction analyses confirmed the successful doping and uniform morphology of the films. The optical properties, accessed via UV–Vis spectroscopy, indicated a significant reduction in band gap energy due to the co-doping, which enhanced light absorption. Photocatalytic experiments demonstrated that the Sr, Ni co-doped ZnO films exhibited superior degradation rates for organic pollutants (Methyl orange (MO) - anionic, and Methylene blue (MB) – cationic) under sun light irradiation compared to undoped ZnO. These findings suggest that co-doping with Sr and Ni is a promising approach to enhance the photocatalytic performance of ZnO films, making them suitable for environmental remediation applications.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"202 ","pages":"Article 112694"},"PeriodicalIF":4.3,"publicationDate":"2025-03-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143629410","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":"Modulating phonon-electron Fano resonance in Si nanoparticles through laser exposure and properties of surrounding nanoparticles","authors":"Nourhan Barakat ,&nbsp;Fouad El Haj Hassan ,&nbsp;Michel Kazan","doi":"10.1016/j.jpcs.2025.112700","DOIUrl":"10.1016/j.jpcs.2025.112700","url":null,"abstract":"<div><div>This study presents scalable and cost-effective methods for precisely modulating the phonon-electron Fano resonance in silicon (Si) nanoparticles, with potential applications in sensing, quantum technologies, and energy devices. Beyond conventional approaches reliant on laser intensity, we demonstrate that the Fano resonance can be enhanced by prolonged laser exposure, which increases electronic transitions to energy levels induced by band-edge disorder, and by strong electromagnetic field confinement achieved through multiple light scattering by non-absorbing surrounding particles. Conversely, the Fano resonance strength can be attenuated by introducing anharmonic decay channels for Si optical phonons, driven by anharmonic interactions between Si phonons and phonons of surrounding nanoparticles. These interactions disrupt the coherence essential for a strong Fano resonance, providing a controllable mechanism for weakening the effect. Experimental validation is achieved using Si nanoparticles embedded in granular media composed of zinc oxide (ZnO), monoclinic gallium oxide (β-Ga₂O₃), and graphite (C). By leveraging laser exposure, electromagnetic field confinement, and tailored nanoparticle environments, this work offers versatile and scalable strategies for advancing photonics, optoelectronics, thermoelectrics, and Raman-based sensing technologies.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"202 ","pages":"Article 112700"},"PeriodicalIF":4.3,"publicationDate":"2025-03-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143627962","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":"Experimental and DFT study of structural, optical and piezoelectric properties of perovskite SmTaO3 for optoelectronic applications","authors":"Abid Zaman ,&nbsp;Kakul Husain ,&nbsp;Salhah Hamed Alrefaee ,&nbsp;Muawya Elhadi ,&nbsp;Naila Mukhtar ,&nbsp;Samah Al-Qaisi ,&nbsp;Anvar Nurmuhammedov ,&nbsp;Naseem Akhter ,&nbsp;Vineet Tirth ,&nbsp;Ali Algahtani ,&nbsp;Amnah Mohammed Alsuhaibani ,&nbsp;Moamen S. Refat","doi":"10.1016/j.jpcs.2025.112695","DOIUrl":"10.1016/j.jpcs.2025.112695","url":null,"abstract":"<div><div>Perovskite materials have garnered significant attention due to their versatile structural, electronic, and functional properties, making them ideal candidates for a wide range of technological applications. In this study, we investigate the structural, mechanical, electronic, optical, and piezoelectric properties of SmTaO₃ perovskite using a combination of experimental techniques and first-principles calculations. X-ray diffraction analysis confirmed the orthorhombic perovskite structure with a Pbnm space group, supported by high crystallinity and minimal defect levels as indicated by dislocation density and strain analysis. Scanning electron microscopy revealed irregular grain morphology, while energy-dispersive X-ray spectroscopy validated the elemental purity of the sample. Besides, the formation energy is calculated to theoretically confirm the stability of SmTaO₃. The material's electronic structure demonstrated metallic behavior with overlapping valence and conduction bands at the Fermi level. Mechanical property analysis highlighted structural stability and moderate anisotropy, with optical studies revealing high UV reflectivity and absorption. Notably, the piezoelectric stress coefficients showed significant anisotropy, suggesting SmTaO₃'s potential for applications in sensors and energy harvesting devices. These findings establish SmTaO₃ as a promising material for optoelectronic devices.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"202 ","pages":"Article 112695"},"PeriodicalIF":4.3,"publicationDate":"2025-03-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143620586","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":"Theoretical study of friction sensitivity of energetic materials","authors":"Hong-Yan Li ,&nbsp;Wei Zeng ,&nbsp;Fu-Sheng Liu ,&nbsp;Zheng-Tang Liu ,&nbsp;Zhi-Xin Bai ,&nbsp;Qi-Jun Liu","doi":"10.1016/j.jpcs.2025.112692","DOIUrl":"10.1016/j.jpcs.2025.112692","url":null,"abstract":"<div><div>The friction sensitivity of energetic materials is affected by many factors, so the prediction of friction sensitivity is always a very complicated problem. In this paper, the electronic and mechanical properties of energetic materials are calculated based on first-principles calculation. Through analysis, the parameter which has strong relationship with friction sensitivity of energetic materials are established, a satisfactory fitting correlation was achieved. This parameter shows that the experimental value of friction sensitivity of energetic materials has a positive correlation with band gap, Young's modulus and effective mass, and is inversely proportional to excess energy. That is, the wider the band gap, the greater the Young's modulus, the higher the effective mass of the carrier, and the smaller the excess energy, the lower the friction sensitivity of the energetic material in the system.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"202 ","pages":"Article 112692"},"PeriodicalIF":4.3,"publicationDate":"2025-03-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143620587","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":"Co-crystallization of nonlinear optical diisopropylammonium pentaborate monohydrate: Structural, mechanical, thermal attributes, DFT precision modeling and docking studies","authors":"Preetika Dhawan ,&nbsp;Smita Yadav ,&nbsp;Karan Grover ,&nbsp;Anupama Saini ,&nbsp;Abhilash J. Joseph ,&nbsp;Harsh Yadav","doi":"10.1016/j.jpcs.2025.112693","DOIUrl":"10.1016/j.jpcs.2025.112693","url":null,"abstract":"<div><div>In this study, we report the successful synthesis of diisopropylammonium pentaborate monohydrate single co-crystal. Using a controlled, slow evaporation technique, we promoted supramolecular growth, allowing for an in-depth examination of its structure. Single-crystal X-ray diffraction (XRD) analysis revealed its crystallographic details, which confirmed its triclinic crystal system, accompanied by predictive morphological analysis. Spectroscopic investigations, particularly UV–visible spectroscopy, unveil the crystal's remarkable transmittance in optical regime, showcasing a discernible direct energy gap of 5.49 eV. Photoluminescence behavior highlights an intense violet-coloured emission band at 400 nm after excited by a 250 nm radiation. The paper also comprehensively explores the crystal's mechanical and thermal attributes, in addition to conducting an intricate analysis of functional groups thereby confirming a triangular or tetrahedral coordination of boron atoms. Z-scan instrumentation aided in deducing non-linear absorption and refraction coefficients, substantiating the crystal's capability for third order NLO generation. Intermolecular H-interactions inherent within the crystal lattice are precisely probed via generating <em>d</em>_{<em>norm</em>} surfaces and their respective fingerprinting sketches. DFT modeling corroborates experimental observations, providing valuable knowledge of optimized geometric configurations, HOMO-LUMO orbitals, NPA, NBO distributions, analyses of hyperpolarizability, MEP intrinsic to DIPAPB. In the presence of DIPAPB, the replication of <em>flaviviral</em> proteins, such as those from the West Nile Virus (WNV), is effectively inhibited. This inhibition is attributed to the formation of a stable complex between DIPAPB and the WNV protein, thereby disrupting essential viral protein functions required for replication.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"202 ","pages":"Article 112693"},"PeriodicalIF":4.3,"publicationDate":"2025-03-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143643451","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":"Interfacial modification of BiVO4 photocatalyst: Construction of heterojunction with AgI","authors":"Yuanyuan Zhong ,&nbsp;Shengli Chen ,&nbsp;Tian Xiao ,&nbsp;Xiaodong Zhu ,&nbsp;Wei Feng ,&nbsp;Zhiyong Qi","doi":"10.1016/j.jpcs.2025.112691","DOIUrl":"10.1016/j.jpcs.2025.112691","url":null,"abstract":"<div><div>To resolve BiVO₄'s overly negative valence band potential inhibiting hydroxyl radical generation, AgI/BiVO₄ photocatalyst composites were synthesized via a precipitation method. The photocatalytic performance and photogenerated charge transfer mechanism were studied. When the molar ratio of Ag to Bi was 0.5, the photocatalytic performance peaked, achieving an 83.0 % degradation degree of methylene blue solution after 60 min of light irradiation. The first-order reaction rate constant (k) was 0.0256 min⁻¹, which was 15.0 times and 2.3 times higher than that of pure AgI and pure BiVO₄, respectively. BiVO₄ and AgI coupling formed a Z-scheme heterojunction, transferring photogenerated electrons from the conduction band of AgI to valence band of BiVO₄ while retaining highly oxidative holes on AgI and highly reductive electrons on BiVO₄, which is beneficial to the photocatalytic performance. Reactive species trapping experiments identified hydroxyl radicals as the dominant active species. This charge transfer mechanism facilitated charge separation, promoted the formation of hydroxyl radicals, and enhanced photocatalytic activity.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"202 ","pages":"Article 112691"},"PeriodicalIF":4.3,"publicationDate":"2025-03-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143629409","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":"Multi-layered MXene-supported Cu@Fe–N–C with mSiO2 protection for Oxygen Reduction Reaction, supercapacitors, and water splitting","authors":"Seyed Ali Mousavi ,&nbsp;Mehdi Mehrpooya ,&nbsp;Mohammad Reza Ganjali","doi":"10.1016/j.jpcs.2025.112684","DOIUrl":"10.1016/j.jpcs.2025.112684","url":null,"abstract":"<div><div>The quest for cost-effective materials is vital to advancing energy storage and conversion technologies. In this study, a novel electrocatalyst, Cu@Fe–N–C@MXene, tailored for multifunctional applications, including oxygen reduction reaction (ORR), water splitting, and supercapacitors, is presented. A key innovation in this work is the incorporation of mesoporous silica (mSiO₂) protection, which effectively prevents fusion and aggregation of the Cu@Fe–N–C framework during high-temperature pyrolysis (920 °C), thereby preserving active site integrity and catalytic performance. The Cu@Fe–N–C structure, known for its potential to replace noble metals, was synthesized via a straightforward approach, while the multi-layered MXene support was prepared using HF/HCl etching and DMSO-assisted sonication, followed by controlled pyrolysis for composite integration. Comprehensive physicochemical characterizations confirmed the successful synthesis and structural stability of the composite. Electrochemical assessments demonstrated exceptional performance, including an onset potential of −0.031 V vs. Ag/AgCl for ORR with an electron transfer number of 3.35, overpotentials of 318 mV (HER) and 120 mV (OER) at 10 mA cm⁻², and Tafel slopes of 152 mV dec⁻¹ (HER) and 187 mV dec⁻¹ (OER). Additionally, a remarkable specific capacitance of 377 F g⁻¹ was achieved at 1 A g⁻¹. These results underscore the crucial role of mSiO₂ protection in maintaining structural integrity and enhancing catalytic efficiency, alongside the synergistic integration of MXene and Cu@Fe–N–C, making this composite a highly promising candidate for next-generation energy applications.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"202 ","pages":"Article 112684"},"PeriodicalIF":4.3,"publicationDate":"2025-03-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143632109","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 bismuth doping effect on electrical and thermal properties of n-type PbSnS2","authors":"E.V. Argunov ,&nbsp;A.I. Kartsev ,&nbsp;E.V. Chernyshova ,&nbsp;K.A. Shcherbakova ,&nbsp;F.Yu. Bochkanov ,&nbsp;E.A. Kolesnikov ,&nbsp;M.A. Seredina ,&nbsp;Yu.M. Kuznetsov ,&nbsp;M.V. Dorokhin ,&nbsp;A.V. Zdoroveyshev ,&nbsp;V.L. Kurichenko ,&nbsp;D.Yu. Karpenkov","doi":"10.1016/j.jpcs.2025.112655","DOIUrl":"10.1016/j.jpcs.2025.112655","url":null,"abstract":"<div><div>In this work, we have studied the influence of bismuth on thermoelectric properties of <span><math><mrow><msub><mrow><mi>Pb</mi></mrow><mrow><mrow><mo>(</mo><mn>1</mn><mo>−</mo><mi>x</mi><mo>)</mo></mrow></mrow></msub><msub><mrow><mi>Bi</mi></mrow><mrow><mi>x</mi></mrow></msub><mi>Sn</mi><msub><mrow><mi>S</mi></mrow><mrow><mn>2</mn></mrow></msub></mrow></math></span> (0 <span><math><mo>≤</mo></math></span> x <span><math><mo>≤</mo></math></span> 0.1). It was demonstrated that the addition of bismuth significantly increases electrical conductivity from 83.5 <span><math><msup><mrow><mi>Sm</mi></mrow><mrow><mo>−</mo><mn>1</mn></mrow></msup></math></span> to 1407 <span><math><msup><mrow><mi>Sm</mi></mrow><mrow><mo>−</mo><mn>1</mn></mrow></msup></math></span> at 750 K. The maximum thermoelectric figure of merit <span><math><mrow><mi>z</mi><msub><mrow><mi>T</mi></mrow><mrow><mi>m</mi><mi>a</mi><mi>x</mi></mrow></msub><mo>=</mo><mn>0</mn><mo>.</mo><mn>55</mn></mrow></math></span> was achieved at 750 K. Furthermore, the mechanisms underlying these improvements were described through density functional theory (DFT) calculations. Our results indicate that the increase in electrical conductivity is linked to modifications in the electronic structure. This study highlights the potential of <span><math><mrow><msub><mrow><mi>Pb</mi></mrow><mrow><mrow><mo>(</mo><mn>1</mn><mo>−</mo><mi>x</mi><mo>)</mo></mrow></mrow></msub><msub><mrow><mi>Bi</mi></mrow><mrow><mi>x</mi></mrow></msub><mi>Sn</mi><msub><mrow><mi>S</mi></mrow><mrow><mn>2</mn></mrow></msub></mrow></math></span> as an effective thermoelectric material and provides insights into optimizing its properties through strategic doping.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"202 ","pages":"Article 112655"},"PeriodicalIF":4.3,"publicationDate":"2025-03-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143611340","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":"Corrigendum to “Single atom based electrocatalysts for oxygen reduction reaction in polymer electrolyte membrane fuel cell: Recent advances, challenges and future perspectives” [J. Phys. Chem. Solid. 153 (2021) 109989]","authors":"Maryam Kiani ,&nbsp;Xiao Qing Tian ,&nbsp;Wenxing Zhang","doi":"10.1016/j.jpcs.2025.112671","DOIUrl":"10.1016/j.jpcs.2025.112671","url":null,"abstract":"","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"202 ","pages":"Article 112671"},"PeriodicalIF":4.3,"publicationDate":"2025-03-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143697402","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Effect of minor Cr addition on the crystallisation process, magnetic, electrochemical and catalytical properties of high induction Fe86B14 alloy","authors":"Tymon Warski ,&nbsp;Jon Gutiérrez ,&nbsp;Iñaki Orue ,&nbsp;Przemysław Zackiewicz ,&nbsp;Wojciech Łoński ,&nbsp;Rafał Babilas ,&nbsp;Aleksandra Kolano-Burian ,&nbsp;Łukasz Hawełek","doi":"10.1016/j.jpcs.2025.112687","DOIUrl":"10.1016/j.jpcs.2025.112687","url":null,"abstract":"<div><div>In this work, the effect of minor Cr addition on the thermal stability, crystallisation process, crystal structure, catalytic, magnetic and anti-corrosion properties of Fe_86-xCr_xB₁₄ (x = 1, 3, 5) melt-spun metallic ribbons has been studied. The thermal analysis determined the characteristic crystallisation temperatures, thermal stability and average activation energy of the α-Fe phase crystallisation. To optimise the magnetic properties (magnetic induction Br, coercivity Hc, core power losses Ps), the amorphous ribbons in the form of wounded toroidal cores were subjected to 20 min of isothermal annealing (260–420 °C). The least lossy materials were obtained at 320 °C with Hc = 6.51–12.9 A/m, Ps(1T@50Hz) = 0.13–0.21 W/kg, Bs = 1.03–1.41T, μ′ = 1889–2289 and characterised as nanocomposite where α-Fe nanocrystals are immersed in the amorphous matrix. Magnetic properties deteriorate due to successive Cr additions. However, the electrochemical studies confirmed the enhancive effect of Cr on the anti-corrosion properties. Moreover, due to the relaxation process and the formation of a passivating layer, the anti-corrosion properties improved even more after the vacuum- and air-annealing process. Lastly, the materials exhibit catalytic properties in the photo-Fenton-like process of Methylene Blue degradation, achieving a dye reduction of 60–80 % after 60 min, enabling their dual-use as magnetic-catalytic materials.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"202 ","pages":"Article 112687"},"PeriodicalIF":4.3,"publicationDate":"2025-03-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143620584","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}