Journal of Physics and Chemistry of Solids最新文献

{"title":"Prediction of Raman signatures, electronic structure, and ion transport mechanisms in Nb2C and Nb2CO2 MXenes for Li/Na-ion batteries: An Ab Initio study","authors":"Nishat Sultana ,&nbsp;Abdullah A. Amin ,&nbsp;Eric J. Payton ,&nbsp;Woo Kyun Kim","doi":"10.1016/j.jpcs.2025.113218","DOIUrl":"10.1016/j.jpcs.2025.113218","url":null,"abstract":"<div><div>We employ density functional theory (DFT) to examine the vibrational, electronic, and ion transport properties of Nb₂C and Nb₂CO₂ MXenes as potential anode materials for lithium-ion and sodium-ion batteries. For the first time, we simulate the Raman spectra of pristine and Li/Na-intercalated Nb₂C, as well as Nb₂CO₂, to evaluate structural response and its correlation with charge transfer. The predicted Raman modes reproduce known experimental peaks in Nb₂C, persistent upon intercalation. Raman peak positions remain unchanged with ion insertion indicating minimal structural distortion. We observed variations in peak intensities indicating modifications in polarizability due to charge transfer and altered electron phonon coupling.</div><div>Our analysis confirms that both MXenes retain metallic conductivity after intercalation, ensuring efficient electron transport. Adsorption energy calculations identify the T4 and H3 sites as favorable for Li/Na, with Nb₂CO₂ exhibiting stronger binding due to surface oxygen terminations. Diffusion barrier analysis reveals enhanced ion mobility in Nb₂C, particularly for Na ions, while Nb₂CO₂ delivers higher open-circuit voltage and stronger ion retention.</div><div>This study demonstrates the utility of Raman spectroscopy, coupled with first-principles simulations, as a predictive tool for probing structural and electronic behavior in energy materials. Our findings position Nb₂C for fast-charging applications and Nb₂CO₂ for high-energy-density systems.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"209 ","pages":"Article 113218"},"PeriodicalIF":4.9,"publicationDate":"2025-09-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145223465","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-performance binder-free novel ZnCo2O4–TiN/Ni electrode for supercapacitor application","authors":"Sarita Yadav ,&nbsp;Aditya Sharma Ghrera ,&nbsp;Ambika Devi ,&nbsp;Abhimanyu Singh Rana","doi":"10.1016/j.jpcs.2025.113243","DOIUrl":"10.1016/j.jpcs.2025.113243","url":null,"abstract":"<div><div>Heterostructures comprised of metal nitrides and mixed metal oxides on 3D porous substrates are novel for the fabrication of high-performance binder-free electrodes. Herein, for the first time, we utilize the Ni 3D framework to grow hierarchical flakes-like nanosheets of ZnCo₂O₄ and thin film deposition of TiN for the fabrication of ZnCo₂O₄–TiN/Ni (ZCO-TiN/Ni) binder-free electrodes. Using the vacuum arc deposition technique to deposit TiN on Ni foam and further hydrothermal technique to grow flakes-like ZnCo₂O₄ nanosheets, the binder-free ZCO-TiN/Ni electrode exhibits a high specific capacitance of 233 mF cm⁻² at a current density of 1 mA cm⁻², enhanced rate capability of 80 % and long cycling stability of 77.6 % after 3000 cycles. Additionally, a symmetric supercapacitor assembled using ZCO-TiN/Ni electrodes shows a remarkable energy density of 19 mWh cm⁻² at a current density of 0.25 mA cm⁻² and a high power density of 493.5 mW cm⁻². Above all, the device exhibits good cyclic stability after 2000 cycles. Benefiting from the stable hierarchical microstructure of ZnCo₂O₄, the ultrahigh electric conductivity of TiN, the 3D framework of current collector, and the binder-free approach, the ZCO-TiN/Ni electrode material prepared by this approach may open new opportunities for the development of promising electrodes for supercapacitors.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"209 ","pages":"Article 113243"},"PeriodicalIF":4.9,"publicationDate":"2025-09-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145183773","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 numerical approach of HTL-free FA0.75Cs0·25SnI3/KSnI3 based heterojunction perovskite solar cell with various ETLs and HTLs using SCAPS-1D","authors":"P. Bhuvaneswari ,&nbsp;P. Sriramalakshmi","doi":"10.1016/j.jpcs.2025.113245","DOIUrl":"10.1016/j.jpcs.2025.113245","url":null,"abstract":"<div><div>In this study, a lead-free tin (Sn) based cesium doped formamidinium tin iodide and potassium tin iodide FA_0.75Cs₀_·₂₅SnI₃/KSnI₃ based hole transport layer (HTL) free heterojunction is modeled to enhance the overall performance of lead-free based PSCs. The photovoltaic (PV) performance of FTO/WS₂/FA_0.75Cs₀_·₂₅SnI₃/KSnI₃/C based lead-free heterojunction solar cells is examined using one-dimensional solar cell capacitance simulator (SCAPS-1D) software combined with five well-known electron transport layers (ETLs) (WS₂, C₆₀, ZnOS, PCBM and CdS). Based on simulation results, CdS performs the best among the various ETLs. Based on the analysis, CdS is used as the ETL in the HTL-free HPSC structure and the impact of the thickness and defect density of the absorption layer, temperature and various metal electrodes is completely analyzed by using SCAPS-1D. The findings of this study suggest that FTO/CdS/FA_0.75Cs₀_·₂₅SnI₃/KSnI₃/C based HTL-free HPSC structures are low cost, simpler to fabricate and enhance the overall performance of solar cells. As a result, this optimized HTL-free heterojunction based PSC structure is much better than the single-junction based PSC devices. Finally, various HTL materials (Spiro-OMeTAD, CuSCN, NiO, CuI and P3HT) are applied in the optimized HTL-free HPSC structure. Furthermore, the optimized HTL-free structure has achieved an efficiency of 32.59 %, with slight variations when compared to HTL-based structures Spiro-OMeTAD (32.34 %), CuSCN (32.57 %), NiO (32.61 %), CuI (32.62 %) and P3HT (32.58 %). This comparative study indicates that the HTL-free FTO/CdS/FA_0.75Cs₀_·₂₅SnI₃/KSnI₃/C based structure is cost-effective, simpler to fabricate and offers comparable efficiency to the HTL-based structure.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"209 ","pages":"Article 113245"},"PeriodicalIF":4.9,"publicationDate":"2025-09-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145270380","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 study of electronic, optical, and transport characteristics of double perovskites Tl2XI6 (X = Se, Te) for renewable energy applications","authors":"Samah Saidi ,&nbsp;Noura Dawas Alkhaldi ,&nbsp;Syed Awais Rouf ,&nbsp;A.I. Aljameel ,&nbsp;Saud Alotaibi ,&nbsp;Q. Mahmood","doi":"10.1016/j.jpcs.2025.113247","DOIUrl":"10.1016/j.jpcs.2025.113247","url":null,"abstract":"<div><div>The double perovskites (DPs) are promising candidates for solar cells and thermoelectric applications, attributed to their stable structure and large energy conversion efficiencies. In the current article, the structural, electronic, optical, and thermoelectric properties of Tl₂XI₆ (X = Se, Te) are investigated using the Density Functional Theory (DFT) as implemented in the WIEN2k computational package. The calculated formation energies (−3.40 eV, −3.90 eV) exhibit negative values, indicating thermodynamic stability. The band gaps of 1.35 eV for Tl₂SeI₆ and 2.0 eV for Tl₂TeI₆ signify their capability to absorb light in the visible region of the spectrum, making them suitable candidates for solar cell applications. An inclusive optical analysis, containing the dielectric function, absorption coefficient, refractive index, reflectivity, and energy loss function, has been performed to provide detailed insight into the optical properties. The ideal band gap of 1.35 eV highlights the importance of Tl₂SeI₆ for solar cells as an efficient absorber material for solar cell applications. Furthermore, the thermoelectric performance of these double perovskites has been explained by analyzing the Seebeck coefficient, as well as thermal and electrical conductivities. The relatively high values of the figure of merit (0.727, 0.814) and exceptionally low lattice thermal conductivity enhance their potential for thermoelectric generators.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"209 ","pages":"Article 113247"},"PeriodicalIF":4.9,"publicationDate":"2025-09-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145223384","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":"Mechanical, optoelectronic and thermoelectric properties of MoSI: A DFT insights","authors":"Yeasir Ahmed,&nbsp;Md Tahinur Islam,&nbsp;Md Rasadujjaman,&nbsp;M. Anwar Hossain","doi":"10.1016/j.jpcs.2025.113246","DOIUrl":"10.1016/j.jpcs.2025.113246","url":null,"abstract":"<div><div>The structural, mechanical, electrical, optical, and thermoelectric properties of MoSI are investigated using DFT and Boltzmann transport theory to evaluate its stability and potential as an environmentally safe energy harvesting material. The calculated lattice parameters are consistent with experimental data, and stability is confirmed using elastic, thermodynamic and phonon calculations. Mechanical analysis revealed that MoSI is ductile at 0 GPa making it suitable for industrial applications. The electronic band structure indicates an indirect band gap with semiconducting nature. At 0 GPa and 10 GPa, the maximum absorption coefficient in the visible region of light spectra are estimated to be 44.61 × 10⁴ cm⁻¹ and 46.13 × 10⁴ cm⁻¹, respectively and the corresponding optical conductivity are 3.85 × 10³ (1/Ωcm) and 4.25 × 10³ (1/Ωcm). The predicted absorption is suggesting that the material is a good absorber and suitable for photovoltaic applications. The effective mass of holes decreases with pressure and hence increases hole mobility and conductivity. The study of pressure effect is not beneficial for thermoelectric transport in MoSI and it is found that power factors decrease with the increase of temperature and pressure. At 0 GPa, the predicted maximum power factor in n–type MoSI at 300 and 900 K are found to be 10.2 and 5.88 mW/mK², respectively. At 0 GPa, the predicted ZT values for n–type MoSI at 300K and 900 K are 0.45 and 0.75, respectively and the corresponding thermal conductivities are 7.25 and 5.38 W/mK. The calculated thermal conductivity is much higher than conventional thermoelectric materials. ZT value is lower due to this higher thermal conductivity, and it can be further improved through the reduction of thermal conductivity by applying suitable strategies such as doping, alloying, or nano-structuring. The predicted interesting results will be able to draw the attention of the scientific community for experimental verification and make lead free MoSI as potential in efficient energy harvesting devices.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"209 ","pages":"Article 113246"},"PeriodicalIF":4.9,"publicationDate":"2025-09-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145223464","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":"Extensive numerical elucidation of trifluoromethanesulfonyl anion stabilization effects in air-fabricated FAPbI3 perovskite solar cells for industrial applications","authors":"J. Fatima Rasheed ,&nbsp;Ali S. Alshomrany ,&nbsp;Thamraa Alshahrani ,&nbsp;Firoz Khan","doi":"10.1016/j.jpcs.2025.113240","DOIUrl":"10.1016/j.jpcs.2025.113240","url":null,"abstract":"<div><div>Despite the high power conversion efficiencies of perovskite (PVT) solar cells (PSCs) fabricated via low-temperature, solution-based processes, persistent challenges such as precursor ink aging and environmental sensitivity hinder large-scale manufacturing. To overcome these issues, this study supports a recently proposed anion-stabilization strategy using trifluoromethanesulfonyl (TFSI), a pseudo-halide bisimide ion, on the well-established formamidinium lead iodide (FAPbI₃) absorber, implemented through a scalable two-step air-fabrication method. For the first time, an extensive and systematic numerical investigation is carried out to evaluate the optoelectronic implications of TFSI treatment on device performance. Using SCAPS-1D, critical parameters including absorber thickness, acceptor density, effective density of states, interfacial defect density, and series/shunt resistances were precisely varied in a FTO/SnO₂/FAPbI₃/Spiro-OMeTAD/Au structure. The simulated results were benchmarked against experimentally reported current density–voltage characteristics of TFSI-treated and untreated devices, validating the model and capturing the essential benefits of the treatment. The optimized TFSI-treated PSC achieved an impressive efficiency of 25.72 % at a valence band effective density of 1 × 10¹⁸ cm⁻³, and up to 25.96 % under ideal series resistance conditions. This work not only affirms the performance-enhancing potential of the recently introduced TFSI treatment but also delivers the first detailed parametric insight into its influence, demonstrating a promising pathway toward stable, high-yield, and air-processable PSCs that are immune to precursor aging.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"209 ","pages":"Article 113240"},"PeriodicalIF":4.9,"publicationDate":"2025-09-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145183775","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 graphene oxide nanoribbons: A first-principles study","authors":"Olga Leticia Ramírez-Ramírez ,&nbsp;Sinhué López-Moreno","doi":"10.1016/j.jpcs.2025.113220","DOIUrl":"10.1016/j.jpcs.2025.113220","url":null,"abstract":"<div><div>In this study, we modeled a graphene oxide nanoribbon (GONR) using first-principles calculations based on Density Functional Theory. The construction of the GONR involved examining the interactions of the oxygen functional groups (OFGs) -O-, -OH, -CO, and -COOH with the graphene nanoribbon (GNR), as well as their interactions with one another through direct contact or mediated by the GNR. To understand the changes experienced by the system when adsorbing different OFGs, we analyzed structural modifications and electronic properties by exploring the band structure, HOMO and LUMO frontier orbitals, and the resulting magnetization. We found that the adsorption of these OFGs occurs preferentially at the edges and near other groups. The concentration of OFGs at each edge affects the electronic properties, which are reflected in the active sites defined by the isosurfaces of the frontier orbitals. The creation of a monovacancy in the final configuration of the GONR leads to a shift in the electronic bands around the Fermi level. These changes enhance the density and distribution of active sites, which are primarily dominated by the vacancy but also present throughout the nanoribbon. These results suggest its potential application in studying <span><math><mi>π</mi></math></span>-<span><math><mi>π</mi></math></span> interactions when adsorbing organic molecules.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"209 ","pages":"Article 113220"},"PeriodicalIF":4.9,"publicationDate":"2025-09-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145183774","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":"Construction of CuLa bimetallic metal-organic frameworks and their enhanced performance for photocatalytic conversion of CO2 to CO","authors":"Yan Lv ,&nbsp;Yihui Sun ,&nbsp;Hui Zhang ,&nbsp;Zhuosheng Huang ,&nbsp;Shengli An ,&nbsp;Ruifen Wang ,&nbsp;Xiubing Huang","doi":"10.1016/j.jpcs.2025.113235","DOIUrl":"10.1016/j.jpcs.2025.113235","url":null,"abstract":"<div><div>With the escalating threat of greenhouse gas emissions to the environment, the effective transformation of CO₂ into high-value chemical products (e.g., CO, CH₄) has become a major focus of research. Consequently, doping strategies, particularly the incorporation of rare-earth elements, have proven effective in optimizing the electronic structure of photocatalysts and modulating reaction pathways. In this study, lanthanum (La)-doped copper-based metal-organic frameworks (Cu-MOFs) were successfully synthesized using a solvothermal method. During the photocatalytic CO₂ reduction process, the synergistic effect between oxygen vacancies and La–Cu dual active sites significantly enhanced CO₂ adsorption, light absorption efficiency, and charge carrier separation. Experimental results demonstrated that CuLa₃-MOF exhibited excellent CO selectivity (99.96 %) and photocatalytic performance, achieving a CO yield of 163.69 μmol g⁻¹h⁻¹, which is 7.58 times higher than that of undoped Cu-MOF (21.58 μmol g⁻¹h⁻¹). This research provides new insights into the development of effective photocatalysts for CO₂ utilization and highlights the crucial role of rare-earth elements in enhancing catalytic systems.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"209 ","pages":"Article 113235"},"PeriodicalIF":4.9,"publicationDate":"2025-09-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145223380","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":"Comparison of stability, thermal conductivity and thermoelectric power factor in Heusler alloys CoX′ZrAl with X′=V, Fe, Ir at octahedral site","authors":"Poulami Biswas ,&nbsp;Mahabubur Rahaman ,&nbsp;Molly De Raychaudhury","doi":"10.1016/j.jpcs.2025.113210","DOIUrl":"10.1016/j.jpcs.2025.113210","url":null,"abstract":"<div><div>The stability, electronic structures and thermoelectric (TE) properties of quaternary Heusler alloys (CoX<span><math><msup><mrow></mrow><mrow><mo>′</mo></mrow></msup></math></span>ZrAl; X<span><math><msup><mrow></mrow><mrow><mo>′</mo></mrow></msup></math></span>=V, Fe, Ir) are studied in the framework of Density Functional Theory and Boltzmann Transport Theory. All three crystallize in F-43m crystal symmetry and exhibit dynamical stability. The ground state of CoVZrAl, CoFeZrAl and CoIrZrAl are ferromagnetic (FM) semiconductor, non-magnetic semi-metal and FM half-metal respectively. The FM compounds have a mean-field Curie temperature T<span><math><mrow><msub><mrow></mrow><mrow><mi>c</mi></mrow></msub><mo>∼</mo></mrow></math></span> 670–690 K. The calculated Debye frequency and acoustic phonon velocity are very large in CoFeZrAl indicating strong bonding and phonon-dominated high thermal conductivity <span><math><mrow><msub><mrow><mi>κ</mi></mrow><mrow><mi>l</mi></mrow></msub><mo>∼</mo></mrow></math></span> 41.23 Wm⁻¹K⁻¹ at 200 K. The low electronic carrier density in CoVZrAl at elevated temperatures results in a large Seebeck coefficient and consequently, a high power factor (PF). The steep change in density of states around the Fermi level (D(E<span><math><msub><mrow></mrow><mrow><mi>F</mi></mrow></msub></math></span>)) makes PF of CoFeZrAl very high. Large carrier density and not-so-steep D(E<span><math><msub><mrow></mrow><mrow><mi>F</mi></mrow></msub></math></span>) in CoIrZrAl renders its Seebeck coefficient and hence its PF smallest. The presence of 5d species at X<span><math><msup><mrow></mrow><mrow><mo>′</mo></mrow></msup></math></span> site enhances the electronic thermal conductivity to such an extent that the total thermal conductivity increases manifold. Therefore a 3d species at X<span><math><msup><mrow></mrow><mrow><mo>′</mo></mrow></msup></math></span> site of quaternary XX<span><math><msup><mrow></mrow><mrow><mo>′</mo></mrow></msup></math></span>YZ Heusler alloy gives better TE performance in terms of high PF but the additional demand of overall large TE figure of merit is met by the material with low thermal conductivity. These two conditions are simultaneously satisfied by the material with localized 3d states and weaker covalent bonding as seen in CoVZrAl compared to CoFeZrAl. The ZT value of n-type CoVZrAl is found to reach a high value 1.4 at 600 K.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"209 ","pages":"Article 113210"},"PeriodicalIF":4.9,"publicationDate":"2025-09-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145270314","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":"MOF-derived NiS2/V2O3 spherical heterostructures for high-performance supercapacitors","authors":"Liuchun Zhuang ,&nbsp;Jiaying Zhang ,&nbsp;Yuxuan Liu ,&nbsp;Guozheng Ma ,&nbsp;Chuncheng Lin ,&nbsp;Yongbo Wu ,&nbsp;Xiaoming Lin","doi":"10.1016/j.jpcs.2025.113237","DOIUrl":"10.1016/j.jpcs.2025.113237","url":null,"abstract":"<div><div>This study presents the fabrication of hierarchical nanoflower-like Ni/V-MOF composites through a one-pot hydrothermal method, which were subsequently converted into well-defined spherical NiS₂/V₂O₃ heterostructures via sulfurization and high-temperature calcination. The NiS₂/V₂O₃ hybrid material exhibits enhanced charge storage characteristics with a gravimetric capacitance of 1295 F g⁻¹ under 1 A g⁻¹. Furthermore, electrochemical assessment indicates sustained cyclic durability with 85.8 % capacity preservation maintained through 3000 cycles under 10 A g⁻¹. To assess practical applicability, an NiS₂/V₂O₃//AC asymmetric supercapacitor was fabricated, exhibiting superior energy storage characteristics with an energy density measuring 35.1 Wh kg⁻¹ and specific power attaining 763.3 W kg⁻¹. Particularly noteworthy is the device's outstanding cyclic stability, retaining 91.4 % capacity after 10,000 cycles. These findings not only confirm the effectiveness of the proposed MOF-derived heterostructure design but also highlight their promising potential for next-generation energy storage applications.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"209 ","pages":"Article 113237"},"PeriodicalIF":4.9,"publicationDate":"2025-09-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145223387","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}