Journal of Physics and Chemistry of Solids最新文献

{"title":"Supercapacitor dynamics in magnetic fields: Mechanisms and performance insights","authors":"Adnan Majeed ,&nbsp;Ahmar Ali ,&nbsp;Muhammad Shahid Khan ,&nbsp;Muhammad Baseer Haider ,&nbsp;Mohammad Ashraf Gondal ,&nbsp;Khan Alam","doi":"10.1016/j.jpcs.2025.113230","DOIUrl":"10.1016/j.jpcs.2025.113230","url":null,"abstract":"<div><div>In this review, we examine how magnetic fields influence supercapacitor performance by contrasting their behavior under zero-field versus applied-field conditions. While supercapacitors driven by electrochemical processes are valued for their high-power density, rapid charge–discharge rates, and excellent cycling stability. Recent advances have highlighted the profound influence of external magnetic fields on their electrochemical behavior. Here, we compile recent studies that reveal how magnetic fields affect key metrics such as capacitance, energy density, and charge-transfer resistance. This review also provides a comprehensive overview of the mechanisms governing supercapacitor dynamics in magnetic environments, with a focus on magnetohydrodynamic flow, ion transport, pseudocapacitive responses, and interfacial charge dynamics. By integrating experimental findings, this article underscores the potential of magnetic-field-assisted supercapacitors to bridge performance gaps in next-generation energy storage technologies.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"208 ","pages":"Article 113230"},"PeriodicalIF":4.9,"publicationDate":"2025-09-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145154191","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":"Elevating electrochemical, electrical, anti-corrosion features and investigation of excitation dependent optoelectronic properties of binder free Fe decorated Ti2NTx MXene heterostructures","authors":"Sanketa Jena,&nbsp;Bibhu P. Swain","doi":"10.1016/j.jpcs.2025.113236","DOIUrl":"10.1016/j.jpcs.2025.113236","url":null,"abstract":"<div><div>Two-dimensional (2D) nitride MXenes are promising candidates for energy storage, corrosion protection, and optoelectronics, but their practical use is limited by layer restacking, structural instability, and insufficient active sites. Herein, we report the synthesis of binder-free Fe-decorated Ti₂NT_x MXene heterostructures via fluoride salt etching followed by in situ chemical reduction. Fe incorporation introduces redox-active centres (Fe²⁺/Fe³⁺, Fe/Fe²⁺), stabilises the MXene surface through Fe–Ti and Fe–N bonding, and alters the defect-state distribution responsible for excitation-dependent photoluminescence (PL). The optical band gap narrowed from 4.78 eV in Ti₂AlN MAX to 3.7 eV in Ti₂NT_x MXene and was further tuned from 3.57 to 5.35 eV in Fe@Ti₂NT_x heterostructures. PL analysis confirmed the presence of shallow defect states (blue emission ∼470 nm) and deep-level defects (green/yellow emission ∼530–580 nm), with Fe decoration suppressing Al-related traps and stabilizing defect distributions across excitation wavelengths. X-ray photoelectron spectroscopy (XPS) deconvolution further confirmed the coexistence of Ti–N, Ti–O, Fe–Ti, Fe–Fe, and Fe–N bonding configurations, highlighting strong electronic interactions between Fe and the Ti₂NT_x host. The optimized 1 mM Fe@Ti₂NT_x electrode delivered a specific capacitance of 124.53 F/g at 1 A g⁻¹ and 57.08 F/g at 0.005 V/s, with 97.25 % retention after 10,000 cycles. Corrosion current was reduced to 0.28 μA with a suppressed corrosion rate of 1.49 × 10⁻⁹ mm y⁻¹ in 1 M H₂SO₄. These results establish Fe@Ti₂NT_x MXene as a multifunctional heterostructure with enhanced charge storage, durability, and defect-engineered optoelectronic response.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"209 ","pages":"Article 113236"},"PeriodicalIF":4.9,"publicationDate":"2025-09-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145223385","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":"Diamagnetic susceptibility and binding energy of hydrogenic impurity in CdSe nanoplatelets: Effect of dielectric mismatch and size-quantization","authors":"M.K. Manvelyan ,&nbsp;B.K. Gharibyan ,&nbsp;M.A. Mkrtchyan ,&nbsp;H.A. Sarkisyan","doi":"10.1016/j.jpcs.2025.113211","DOIUrl":"10.1016/j.jpcs.2025.113211","url":null,"abstract":"<div><div>This study examines the binding energy and diamagnetic susceptibility of a hydrogen-like donor impurity in colloidal <span><math><mrow><mi>C</mi><mi>d</mi><mi>S</mi><mi>e</mi></mrow></math></span> nanoplatelets, taking into account polarization effects arising from the dielectric mismatch between the nanoplatelet and its surrounding medium. The adiabatic approximation and numerical methods are employed to solve the Schrödinger equation. The influence of impurity position, number of atomic monolayers, and environmental permittivity on impurity states is analyzed. The results reveal a non-monotonic dependence of the donor binding energy on impurity position and a strong sensitivity of the diamagnetic susceptibility to nanoplatelet thickness and dielectric mismatch. The behavior aligns with recent experimental trends observed for excitonic states in colloidal CdSe nanoplatelets. These insights provide valuable design guidelines for dielectric engineering and impurity control in optoelectronic applications.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"208 ","pages":"Article 113211"},"PeriodicalIF":4.9,"publicationDate":"2025-09-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145154639","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":"Molecular understanding of Li+ separation from divalent cations across GO-crown-ether functionalized membrane: A molecular dynamics study","authors":"Majid Shahbabaei ,&nbsp;Radwa Elawadly ,&nbsp;Haiqing Lin ,&nbsp;Qingsong Howard Tu","doi":"10.1016/j.jpcs.2025.113217","DOIUrl":"10.1016/j.jpcs.2025.113217","url":null,"abstract":"<div><div>A graphene oxide (GO) membrane functionalized with 15-crown-5 ether was investigated for its potential in separating Li⁺ from divalent cations (M²⁺) in the context of lithium-ion battery (LIB) recycling. This study employs molecular dynamics simulations to evaluate the efficacy of GO membranes functionalized with crown ether in Li⁺/M²⁺ selectivity. A GO membrane with 0.0133 wt% crown functional groups (GO-2-crown system) demonstrates exceptional Li ⁺ separation performance from M²⁺ cations in both binary and mixed solutions. In binary solutions, the membrane demonstrated 100 % rejection of Co²⁺ and Cu²⁺, with high rejection rates for Mn²⁺ (95 %) and Ni²⁺ (93 %). In a mixed solution, the membrane exhibits exceptional selectivity, allowing only Li ⁺ permeation while achieving complete rejection of all M²⁺ ions. Examining the separation of Li⁺ from divalent cations, we identified dual selectivity mechanisms operating at the molecular scale. Li⁺ demonstrates optimal residence times with both GO and crown oxygen sites in both Li–Co²⁺ and Li–Mn²⁺ systems, enabling binding without permanent trapping while maintaining superior water exchange dynamics compared to Cu²⁺ and Ni²⁺ cations in the Li–Cu²⁺ and Li–Ni²⁺ systems. The strategic incorporation of 15-crown-5 groups creates an environment that simultaneously enhances Li⁺ mobility while restricting competing cations through unfavorable crown interactions or restricted hydration shell dynamics.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"208 ","pages":"Article 113217"},"PeriodicalIF":4.9,"publicationDate":"2025-09-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145154190","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":"First-principles investigation of electronic and optical properties in ternary silver-based halides MlAgmXn","authors":"Chang Liu ,&nbsp;Ying Chen ,&nbsp;Jingyan Hua ,&nbsp;Hui Zeng ,&nbsp;Qingfang Li ,&nbsp;Jing Su","doi":"10.1016/j.jpcs.2025.113219","DOIUrl":"10.1016/j.jpcs.2025.113219","url":null,"abstract":"<div><div>In this study, first-principles calculations were employed to investigate the structural, electronic, and optical properties of the ternary silver-based halides M_lAg_mX_n(M = K, Rb, Cs; X = Cl, Br, I), including M₂AgX₃, MAg₂X₃, and MAgX₂. The results reveal that M₂AgX₃ and MAg₂X₃ exhibit direct band gaps, while MAgX₂ displays an indirect band gap. The band gap can be effectively tuned by varying the X⁻ ions, with M₂AgX₃ showing the largest band gap value among these three structural types. The influence of spin-orbit coupling (SOC) on band gap values was also evaluated, showing systematic variations with both halide composition and crystal structure. In the near-ultraviolet region, absorption increases as X⁻ ions change from Cl⁻ to Br⁻ to I⁻, with MAg₂X₃ halides exhibiting the highest absorption among the three structures. Overall, our theoretical investigation of the M_lAg_mX_n halides offers promising optoelectronic tunability through compositional and structural engineering, highlighting their potential optoelectronic applications.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"208 ","pages":"Article 113219"},"PeriodicalIF":4.9,"publicationDate":"2025-09-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145104208","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":"Influence of stress on physical properties of CsGaO3 for enhanced photocatalytic application: A DFT perspective","authors":"I. Zeba ,&nbsp;S.S.A. Gillani ,&nbsp;Ali Ahmed ,&nbsp;Hira Noor ,&nbsp;Safa Arshad ,&nbsp;Rabia Aslam","doi":"10.1016/j.jpcs.2025.113221","DOIUrl":"10.1016/j.jpcs.2025.113221","url":null,"abstract":"<div><div>The dual threat of water contamination and energy resource depletion has prompted increased research into hydrogen as a green energy source. However, its evolution and storage remain problematic. To address this, researchers are focusing on perovskite hydrides, known for their strong ion exchange abilities and impressive storage capacity by weight. Dealing with severe energy crisis and water contamination, we have performed the calculations for our considered compound CsGaO₃ at different pressure from 0 GPa to 18 GPa by employing the GGA-PBE approach by using first principles computational method, using density functional theory (DFT) via CASTEP to address this issue. We have computed the structural, photocatalytic, electronic, optical, mechanical, phononic and thermodynamic properties of CsGaO₃ under the considered stress range of 0 GPa–18GPa. From the structural analysis it is confirmed that no phase transition occurs and CsGaO₃ possess cubic behavior at all the pressures. The thermodynamic sustainability of our considered material is confirmed by the negative formation energy, free energy, entropy and heat capacity etc. Under considered stress a continuous decrease in lattice constants and an increase in band gap (1.501eV–2.904eV) is inspected up to 18 GPa. For a thorough assessment of band gap, EPDOS and TDOS have also been conclude. It is concluded from the electronic properties that at 18Gpa, our tuned band gap is most suitable for the photocatalytic water splitting application in visible range under solar radiations. For quick response to incoming photons, good absorption and extinction coefficient are key parameters. From calculated optical parameters we come to know that our compound at considered pressure possess excellent absorptive properties for its utilization in photocatalysis. Its mechanical stability is confirmed by the elastic constants in GPa. We come to know from the estimated parameters that, brittleness decline as the pressure is being applied and our compound possess ductile nature at considered pressure which increases its impact for the application of photocatalytic water splitting. Anisotropic nature of CsGaO₃ is observed in anticipated outcomes. At the end we have calculated phonon dispersion curve and density of state to confirm its dynamical stability. According to our computed results, our compound is perfectly dynamically stable which provides an exceptional favor to use it in photocatalytic water splitting application and hydrogen evolution.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"208 ","pages":"Article 113221"},"PeriodicalIF":4.9,"publicationDate":"2025-09-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145109113","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":"Electronic structure, elastic anisotropy and optical properties of PtO2 by first-principles calculations","authors":"Qiao Yang ,&nbsp;Yonghua Duan ,&nbsp;Yuanhuai He ,&nbsp;Lin Su ,&nbsp;Linhui Su ,&nbsp;Shunbin Li","doi":"10.1016/j.jpcs.2025.113222","DOIUrl":"10.1016/j.jpcs.2025.113222","url":null,"abstract":"<div><div>Platinum dioxide (PtO₂) has important applications in catalysis and photovoltaics, however, the understanding of its fundamental properties at the atomic level remains incomplete. In this study, the electronic structure, elastic and optical properties of the cubic and tetragonal phases of PtO₂ are systematically investigated by using first-principles calculations based on density-functional theory. The results indicate that both PtO₂ exhibit metallic properties, their electronic density of states is primarily contributed by the O-2p and Pt-5d orbitals, and the Pt–O bonds are formed by orbital hybridization. The Pt–O bond of tetragonal PtO₂ has stronger covalency and bond strengths. Both structures demonstrate mechanical stability and ductility, with the tetragonal PtO₂ having a more pronounced elastic anisotropy. Optical property analyses show that the tetragonal PtO₂ exhibits significant optical anisotropy in the [001] direction. This study provides an important theoretical basis for the application of PtO₂ in catalysis and optoelectronic devices.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"208 ","pages":"Article 113222"},"PeriodicalIF":4.9,"publicationDate":"2025-09-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145109111","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":"Modeling and analysis of an environmentally friendly CuBi2O4 solar cell with advanced n/p/p+ architecture","authors":"Pratap Kumar Dakua ,&nbsp;Rajib Kumar Dash ,&nbsp;Banda Saisandeep ,&nbsp;Subba Rao Polamuri ,&nbsp;I Lakshmi Manikyamba ,&nbsp;Hari Jyothula ,&nbsp;S. Nagarjuna Reddy ,&nbsp;Ch V. Sivaram Prasad ,&nbsp;Kumar Neupane","doi":"10.1016/j.jpcs.2025.113227","DOIUrl":"10.1016/j.jpcs.2025.113227","url":null,"abstract":"<div><div>This work presents a numerical investigation into the performance of a dual absorber solar cell structure employing Copper Bismuth Oxide (CuBi₂O₄) in an n/p/p⁺ configuration. CuBi₂O₄, a low-cost and environmentally friendly material, offers promising optoelectronic properties, making it a suitable candidate for thin-film photovoltaic applications. Using SCAPS-1D simulation software, the solar cell architecture was systematically optimized by varying key material and structural parameters, including layer thicknesses, doping concentrations, and defect densities. The proposed design demonstrates an impressive power conversion efficiency (PCE) of <strong>28.13 %,</strong> with an open-circuit voltage (<strong>Voc</strong>) of <strong>1.27 V</strong>, short-circuit current density (<strong>Jsc</strong>) of <strong>25.58 mA/cm²,</strong> and a fill factor (<strong>FF</strong>) of <strong>85.86 %.</strong> The enhanced performance is attributed to improved charge carrier separation and reduced recombination losses at the optimized interfaces. These findings establish the potential of CuBi₂O₄ in high-efficiency, lead-free solar cell applications and provide a valuable reference for future experimental and simulation-based research.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"208 ","pages":"Article 113227"},"PeriodicalIF":4.9,"publicationDate":"2025-09-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145104209","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":"Designing SiC/MoN2 heterostructure as Na/K host material for Na/K-ion batteries","authors":"Damia Tehseen ,&nbsp;Javed Rehman ,&nbsp;Haiyao Cao ,&nbsp;Tahani A. Alrebdi ,&nbsp;Umer Younus ,&nbsp;Mika Sillanpää ,&nbsp;Guochun Yang","doi":"10.1016/j.jpcs.2025.113223","DOIUrl":"10.1016/j.jpcs.2025.113223","url":null,"abstract":"<div><div>The limited electrical conductivity of silicon carbide (SiC) hinders its large-scale application as an anode material in Na-ion and K-ion batteries (SIBs/KIBs), despite its excellent chemical stability. Inspired by recent advances in heterostructure design, we propose a novel SiC/MoN₂ heterostructure to address this challenge. First-principles calculations reveal that integrating MoN₂ transforms SiC from an insulator into a metallic conductor, enhancing electronic properties essential for battery performance. This heterostructure maintains structural integrity after sodiation/potassiation, with a low ionic migration barrier and favorable open-circuit voltage (Na = 0.62 V, K = 0.80 V). Notably, SiC/MoN₂ exhibits a high theoretical capacity of 490 m Ah/g, outperforming traditional graphite anode. Its low diffusion barriers (Na = 0.38 eV, K = 0.21 eV) and robust stability suggest that SiC/MoN₂ is a promising and efficient anode material for SIBs/KIBs. This study demonstrates that heterostructure engineering can effectively enhance the electrochemical performance of limited materials, paving the way for advanced, high-capacity energy storage devices.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"208 ","pages":"Article 113223"},"PeriodicalIF":4.9,"publicationDate":"2025-09-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145117566","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":"Effect of the functional groups on the electrochemical properties of the Mo2V2C3Tx MXene as anode in metal ion batteries","authors":"Raúl Santoy-Flores ,&nbsp;Jair Domínguez-Godínez ,&nbsp;D.M. Hoat ,&nbsp;Jonathan Guerrero-Sánchez ,&nbsp;María G. Moreno-Armenta ,&nbsp;Rodrigo Ponce-Pérez","doi":"10.1016/j.jpcs.2025.113225","DOIUrl":"10.1016/j.jpcs.2025.113225","url":null,"abstract":"<div><div>In this work, we investigate the structural stability, ion mobility, and charge storage mechanisms of the double transition metal Mo₂V₂C₃T_x MXenes using DFT calculations. The ion intercalation mechanism was explored, and the role of O, F, Cl, Br, and OH functional groups on the Mo₂V₂C₃T_x anode for Li, Na, K, Mg, and Ca batteries was inspected. Electrochemical performance was evaluated using the theoretical open-circuit voltage (OCV) method, which determined the gravimetric capacity of each terminated Mo₂V₂C₃T_x for each ion. Notably, the O-terminated material demonstrates the highest gravimetric capacity of 222.1 mAh/g. In contrast, an unexpected outcome was achieved by the Br-terminated Mo₂V₂C₃T_x, which exhibits an elevated gravimetric capacity of 165.4 mAh/g for Ca-based batteries, thereby enhancing the Ca diffusion. Additionally, Mo₂V₂C₃O₂ as an anode for Li- and Na-batteries, exhibits a gravimetric capacity of 148.1 mAh/g and displays good electrochemical behavior. Finally, the Mo₂V₂C₃Cl₂ exhibits promising electrochemical behavior, and the energy barriers for alkali ions are comparable to the –O, -Br, and -Cl terminated Mo₂V₂C₃T_x. Our findings suggest that Mo₂V₂C₃T_x is a promising anode for alkali-ion batteries.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"208 ","pages":"Article 113225"},"PeriodicalIF":4.9,"publicationDate":"2025-09-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145104211","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}