Journal of Physics and Chemistry of Solids最新文献

{"title":"Preparation of NiCo-LDH composite materials derived from NiCo-MOF by alkaline etching for high performance supercapacitor","authors":"Yazhou Liu ,&nbsp;Jingwen Hu ,&nbsp;Qiyong Zhu ,&nbsp;Ping Yang ,&nbsp;Yao Jiang ,&nbsp;Xuezhi Zhang ,&nbsp;Siying Wu","doi":"10.1016/j.jpcs.2025.112834","DOIUrl":"10.1016/j.jpcs.2025.112834","url":null,"abstract":"<div><div>An innovative preparation approach was utilized to prepare bimetallic nanohybrid arrays of NiCo-LDH onto nickel foam through a hydrothermal technique. Then, 2,5-Dihydroxyterephthalic acid ligands were engaged to synthesize NiCo-MOF via a solvothermal method. Subsequently, an alkaline etching-induced technique transformed the bimetallic MOF back into LDH (designated as Et–NiCo-LDH), yielding a bimetallic hydroxide characterized by a denser nanohybrid array and a more abundant pore structure, thereby demonstrating exceptional specific capacitance. The resultant material exhibited a remarkable specific capacitance of 22.39 F cm⁻² at a current density of 2 mA cm⁻² (about 1194.16 F g⁻¹ at 1 A g⁻¹.The loading capacity is 12 mg per square centimeter). After enduring 5000 galvanostatic charge-discharge cycles at a current density of 15 mA cm⁻², the material maintained 83.6 % of its initial capacity. Furthermore, when assembled into an asymmetric supercapacitor device with the as-synthesized Et–NiCo-LDH@NF composites serving as the positive electrode and activated carbon (AC) as the negative electrode, the device demonstrated an energy density of 671.42 Wh m⁻² and a power density of 1399.99 W m⁻². Additionally, at a mass loading of 1 A g⁻¹, the energy density and power density were recorded as 45.04 Wh kg⁻¹ and 350.37 W kg⁻¹, respectively, with a mass loading of 12 mg cm⁻². A capacity retention rate of 85.6 % was achieved after 5000 cycles. This study offers a straightforward method for producing uniform and dense bimetallic nanohybrid arrays tailored for applications in the capacitor field.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"206 ","pages":"Article 112834"},"PeriodicalIF":4.3,"publicationDate":"2025-05-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143917301","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 investigation on the multifunctional attributes of RhHfX (X=P, As) half Heusler semiconductor for advanced technological applications","authors":"Nazia Iram ,&nbsp;Ramesh Sharma ,&nbsp;Javed Ahmad ,&nbsp;Saba Khalid ,&nbsp;Meznah M. Alanazi","doi":"10.1016/j.jpcs.2025.112829","DOIUrl":"10.1016/j.jpcs.2025.112829","url":null,"abstract":"<div><div>In this work, the structural, mechanical, optoelectronic, and thermoelectric properties of RhHfX (X = P, As) Half-Heusler compounds were systematically analyzed using density functional theory within the FP-LAPW framework, along with Boltzmann transport calculations as implemented in the WIEN2k code. These semiconductors' structural stability was shown by the cohesive energy and formation enthalpy. With a B/G ratio &gt;1.75, the results showed that RhHfX confirmed mechanical stability with significant anisotropy and revealed the ductile character. RhHfP/As is identified as a direct-bandgap semiconductor with a narrow bandgap gap of 1.038/0.596 eV within TB-mBJ. Optical analysis suggests strong photocatalytic capabilities, demonstrated by significant absorption in the visible light range. At room temperature, highest Seebeck coefficient measured for RhHfAs is 244 μV/K. According to the study, RhHfX (X = P, As) has encouraging potential uses in the optoelectronic and thermoelectric domains.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"206 ","pages":"Article 112829"},"PeriodicalIF":4.3,"publicationDate":"2025-05-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144071461","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":"Pressure-induced band gap engineering and enhanced optoelectronic properties of non-toxic ZnInF3 perovskite: Insights from density functional theory","authors":"Sana Ullah,&nbsp;Muhammad Shafiullah","doi":"10.1016/j.jpcs.2025.112831","DOIUrl":"10.1016/j.jpcs.2025.112831","url":null,"abstract":"<div><div>Metal halide perovskites (MHPs) are promising candidates for optoelectronic applications, but enhancing their optical performance remains a significant challenge. In this study, we investigate the structural, electronic, dynamic, and optical properties of orthorhombic ZnInF₃ under hydrostatic pressure using first-principles calculations. Our results demonstrate that increasing pressure leads to a substantial reduction in interatomic distances and unit cell dimensions while preserving thermodynamic stability. Notably, the electronic band gap decreases significantly from 2.676 eV to 1.410 eV at 200 GPa, thereby enhancing electron excitation and charge transport. Concurrently, pressure improves key optical properties, including the static dielectric constant, reflectivity, refractive index, absorption, and conductivity across the spectrum. These enhancements collectively indicate that ZnInF₃ is a highly tunable and stable material with strong potential for next-generation, non-toxic solar cell applications. Our findings contribute to the design of advanced optoelectronic materials and support future innovations in sustainable energy technologies.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"206 ","pages":"Article 112831"},"PeriodicalIF":4.3,"publicationDate":"2025-05-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143923887","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":"Boosting the performances of Mg3SbBr3-Based perovskite solar cell with machine learning analysis over 27 % utilizing effective transport layers","authors":"Agnita Sikder Mugdho ,&nbsp;Avijit Ghosh ,&nbsp;Asadul Islam Shimul ,&nbsp;Huriyyah A. Alturaifi ,&nbsp;Nasser S. Awwad","doi":"10.1016/j.jpcs.2025.112828","DOIUrl":"10.1016/j.jpcs.2025.112828","url":null,"abstract":"<div><div>Inorganic A₃BX₃ perovskites, characterized by their remarkable semiconducting properties, have garnered considerable interest in the field of solar cell research. The present study involves evaluating the efficiency of innovative Mg₃SbBr₃ absorber-based solar cells by examining the effect of various electron transport layers (ETLs), such as SnS₂, and In₂S₃. The analysis of Al/FTO/ETL(SnS₂/In₂S₃)/Mg₃SbBr₃/Ni solar cells was carried out using SCAPS-1D simulation software. To maximize performance, essential aspects such as thickness variation, doping density, interface defect, defect density, and operating temperature were thoroughly examined. Solar cell architectures attain power conversion efficiencies (PCE) of 27.59 %, and 23.12 % using SnS₂, and In₂S₃ ETL layers, respectively. The corresponding open-circuit voltages (V_OC) are 0.6786 V, and 0.6250 V, while the short-circuit current densities (J_SC) are 48.674 mA/cm², and 48.666 mA/cm². The fill factors (FF) are 83.52 %, and 76.03 %, respectively. A machine learning (ML) model was subsequently created in order to forecast the solar cells' performance metrics. With an accuracy rate of around 97.75 %, ML predicted the performance matrix of the best optimal solar cell under investigation. These results demonstrate SnS₂ ETL's potential for Mg₃SbBr₃-based photovoltaic applications with outstanding performance.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"205 ","pages":"Article 112828"},"PeriodicalIF":4.3,"publicationDate":"2025-05-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143907741","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":"Strain effects on optoelectronic and thermoelectric properties of double perovskite Cs2SnPbI6 for photovoltaic applications: DFT study","authors":"Rania Sidi Moumane,&nbsp;Hamid Ez-Zahraouy","doi":"10.1016/j.jpcs.2025.112827","DOIUrl":"10.1016/j.jpcs.2025.112827","url":null,"abstract":"<div><div>This paper explores the potential of Cs₂SnPbI₆, a mixed double perovskite, as a promising material for photovoltaic applications. Using density functional theory (DFT), we investigated its crystal structure, optoelectronic properties, and performance under triaxial strain, revealing its tunable direct bandgap. We found that a <span><math><mrow><mn>6</mn><mo>%</mo></mrow></math></span> tensile strain increases the bandgap from <span><math><mrow><mn>0.97</mn><mspace></mspace><mi>e</mi><mi>V</mi></mrow></math></span> to <span><math><mrow><mn>1.444</mn><mspace></mspace><mi>e</mi><mi>V</mi></mrow></math></span>, improving its suitability for solar energy conversion. Under the same strain, the material exhibits a high refractive index of <span><math><mrow><mn>3.13</mn></mrow></math></span> and a strong absorption coefficient of <span><math><mrow><mn>5.45</mn><mo>×</mo><msup><mn>10</mn><mn>5</mn></msup><mspace></mspace><msup><mrow><mi>c</mi><mi>m</mi></mrow><mrow><mo>−</mo><mn>1</mn></mrow></msup></mrow></math></span>, emphasizing its effective light absorption capabilities. Furthermore, analysis of thermoelectric properties indicates a positive Seebeck coefficient, confirming its P-type nature, as well as an electronic figure of merit exceeding <span><math><mrow><mn>0.7</mn></mrow></math></span> at elevated temperatures with <span><math><mrow><mo>+</mo><mn>6</mn><mo>%</mo></mrow></math></span> strain. These findings position Cs₂SnPbI₆ as a promising material for the next-generation photovoltaic and optoelectronic devices, contributing to the advancement of more stable and sustainable solar energy technologies.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"205 ","pages":"Article 112827"},"PeriodicalIF":4.3,"publicationDate":"2025-05-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143903813","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":"Enhanced photodetection properties of PbS thin films prepared via nebulizer spray pyrolysis (NSP) technique: Effect of coating temperature","authors":"S. Sathish Kumar ,&nbsp;S. Valanarasu ,&nbsp;R.S. Rimal Isaac ,&nbsp;A. Vimala Juliet ,&nbsp;V. Ganesh ,&nbsp;I.S. Yahia","doi":"10.1016/j.jpcs.2025.112811","DOIUrl":"10.1016/j.jpcs.2025.112811","url":null,"abstract":"<div><div>The present study examines the effect of substrate temperature on the photodetection capabilities of lead sulfide (PbS) thin films prepared on glass substrates using a cost-effective nebulizer spray pyrolysis (NSP) technique. The substrate temperature varied from 175 °C to 300 °C, with a 25 °C increment for each film. The X-ray diffraction analysis confirmed the formation of a face - centered cubic structure. In addition, the PbS crystallinity was enhanced by raising the substrate temperature, the largest crystallite size (77 nm) was observed at 275 °C deposited film. The development of nanograins and the change in grain size due to the substrate temperature were confirmed by the obtained FESEM images. EDX spectra demonstrated the presence of Pb and S elements in the film deposited at 275 °C. The optical direct bandgap decreased from 1.92 eV to 1.70 eV with increasing substrate temperatures from 175 °C to 275 °C, but significantly increased to 1.75 eV at 300 °C. All the prepared PbS thin films demonstratde an excellent photodetection capabilities. However, the PbS film coated at 275 °C exhibited high Responsivity (7.04 × 10⁻² A/W), Detectivity (2.99 × 10⁹ Jones), and External quantum efficiency (16.4 %) in comparison to the other deposited thin films.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"206 ","pages":"Article 112811"},"PeriodicalIF":4.3,"publicationDate":"2025-04-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143912672","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":"Scalable growth of lead-free single-crystalline CsAg2I3 perovskite microribbons with 1D electronic structure: Insights from experiment and DFT","authors":"Md Zahidur Rahaman,&nbsp;Chun-Ho Lin","doi":"10.1016/j.jpcs.2025.112799","DOIUrl":"10.1016/j.jpcs.2025.112799","url":null,"abstract":"<div><div>Recently, lead-free metal-halide materials have emerged as promising alternatives to traditional lead-based perovskites, offering superior optoelectronic properties while addressing concerns related to toxicity. Among these, ternary copper halides (TCHs) stand out due to their structural diversity, ease of synthesis, excellent optoelectronic characteristics, high abundance, and low cost. Despite the promising properties of TCHs, recent reports have highlighted the instability of Cu⁺ ions, which can readily oxidize to Cu²⁺. This instability poses challenges for the long-term stability and performance of TCH-based materials. Ag halides are a promising alternative due to the inherent stability of Ag⁺ ions. Herein, we report for the first time the successful large-scale synthesis of high-quality single-crystalline CsAg₂I₃ microribbons (MRs) using a novel saturated vapor-assisted crystallization (SVAC) method. The resulting MRs exhibit uniform morphology, smooth surfaces, and well-defined rectangular crystal facets. The MRs show a pure orthorhombic phase with strong preferential growth along the [110] direction. Additionally, strong electron–phonon coupling has been observed through a characteristic I-Ag-I vibrational mode at 111 cm^-1. Compositional homogeneity and chemical states of the CsAg₂I₃ MRs have also been confirmed. The step-by-step growth mechanism of the microribbons is elucidated, where controlled anti-solvent vapor diffusion and solvent evaporation drive nucleation at the droplet periphery, leading to self-assembled aggregates that evolve into uniform MRs. The MRs show strong UV absorption with a bandgap of 3.35 eV and a distinct PL emission at 595 nm, which is attributed to self-trapped excitons (STEs). Notably, CsAg₂I₃ MR demonstrates remarkable environmental stability, maintaining its structural, chemical, and morphological properties even after approximately 45 days of air exposure. DFT calculations reveal a unique 1D chain structure, with Ag-I tetrahedral chains isolated by Cs atoms. Strong covalent Ag-I bonds and highly dispersive bands along the [010] direction are observed, resulting in efficient charge transport and plasmonic excitations. It further enhances the material’s potential for UV sensing and other optoelectronic applications. Overall, the large-scale growth of CsAg₂I₃ MRs, combined with the remarkable stability and favorable optical and electronic properties, establishes CsAg₂I₃ as a highly promising candidate for next-generation high-performance optoelectronic devices, particularly in UV sensing and detection.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"205 ","pages":"Article 112799"},"PeriodicalIF":4.3,"publicationDate":"2025-04-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143899649","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–Ni synergistic catalysis enabling gradient mesoporous carbon electrodes for high-performance supercapacitors","authors":"Lvxing Yan ,&nbsp;Wenjun Wu ,&nbsp;Rong Guo","doi":"10.1016/j.jpcs.2025.112814","DOIUrl":"10.1016/j.jpcs.2025.112814","url":null,"abstract":"<div><div>The mismatch between micropore sizes and electrolyte ion dimensions in supercapacitors represents a critical bottleneck limiting their performance enhancement. In this work, we employed Co and Ni bimetallic catalysis, using phenolic resin as the carbon precursor, to synthesize hierarchical micro/mesoporous N-doped hollow carbon materials. This approach mitigates the mismatch between ion diffusion pathways and ion sizes, while preventing pore collapse during high-temperature carbonization, thereby significantly enhancing electrical conductivity, graphitization degree, and wettability. Consequently, the resulting material achieves a maximum specific capacitance of 116.7 F g⁻¹ at 0.5 A g⁻¹, exhibits excellent cycling stability (81 % capacitance retention after 1000 charge-discharge cycles at 1 A g⁻¹), and maintains 100 % Coulombic efficiency. These performance metrics surpass those of carbon electrodes catalyzed by single Co or Ni metals, as well as previously reported phenolic resin-based carbon materials. This strategy enables the development of high-performance supercapacitor electrode materials tailored for aqueous electrolyte systems.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"205 ","pages":"Article 112814"},"PeriodicalIF":4.3,"publicationDate":"2025-04-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143901895","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 selenium doped Sb2S3 based self-powered photodetectors for ultra-low light signals","authors":"Esra Aslan,&nbsp;Ferhat Aslan","doi":"10.1016/j.jpcs.2025.112826","DOIUrl":"10.1016/j.jpcs.2025.112826","url":null,"abstract":"<div><div>In this study, highly sensitive selenium doped Sb₂S₃ based self-powered photodetectors were produced by using a new coating strategy in the thermal evaporation method. By controlling the amount of selenium, grain boundaries with a diameter of several micrometers were obtained. The photosensitivity of photodetectors with FTO/TiO₂/Sb₂S₃/P3HT/Ag structure reaches up to ∼2.28 × 10⁵ values under visible light. The rise and decay times of the devices are around 0.3 s and have values below 1 s. They show sensitivity even at ultra-low light signals such as ∼0.1 μW/cm², and their specific detectivity reach up to 10¹⁴ Jones. Moreover, the photoresponsivity of these photodetectors reach very high values of 28.22 A/W. According to measurements made under blue, red and green light, the prepared devices are more sensitive to red light. The sensitivity of selenium-doped devices to red light is approximately 12 times that of undoped devices. The results obtained show that these devices can be used effectively in visible light optoelectronic applications.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"205 ","pages":"Article 112826"},"PeriodicalIF":4.3,"publicationDate":"2025-04-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143891339","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":"Unveiling the potential of bimetallic chalcogenides Ni Co2X4 (X = S, Se, Te): A computational exploration of electronic structure, quantum capacitance, and mechanical properties for advanced energy storage","authors":"Mangal S. Yadav,&nbsp;Simran Kour,&nbsp;A.L. Sharma","doi":"10.1016/j.jpcs.2025.112830","DOIUrl":"10.1016/j.jpcs.2025.112830","url":null,"abstract":"&lt;div&gt;&lt;div&gt;A move towards renewable energy sources is now essential to meet society's rising energy demands, and adequate energy storage for later use is also required. This study investigates Bimetallic Transition Metal Chalcogenides (BTMCs), specifically Ni &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;msub&gt;&lt;mtext&gt;Co&lt;/mtext&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;/msub&gt;&lt;msub&gt;&lt;mi&gt;X&lt;/mi&gt;&lt;mn&gt;4&lt;/mn&gt;&lt;/msub&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt; (X = S, Se, Te), for energy storage applications. Using Density Functional Theory (DFT), the electronic properties, quantum capacitance (&lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;msub&gt;&lt;mi&gt;C&lt;/mi&gt;&lt;mi&gt;Q&lt;/mi&gt;&lt;/msub&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt;), and surface charge density of bulk structures are analyzed. BTMCs exhibit enhanced properties due to the synergistic effects of multiple transition metals, making them superior to single-metal chalcogenides. Experimentally less explored Ni &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;msub&gt;&lt;mtext&gt;Co&lt;/mtext&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;/msub&gt;&lt;msub&gt;&lt;mtext&gt;Se&lt;/mtext&gt;&lt;mn&gt;4&lt;/mn&gt;&lt;/msub&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt; with cubic phase has shown the highest &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;msub&gt;&lt;mi&gt;C&lt;/mi&gt;&lt;mi&gt;Q&lt;/mi&gt;&lt;/msub&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt; (3418 F/g) and surface charge density (1902C/g), attributed to selenium's atomic properties. Highest &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;msub&gt;&lt;mi&gt;C&lt;/mi&gt;&lt;mi&gt;Q&lt;/mi&gt;&lt;/msub&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt; obtained for Ni &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;msub&gt;&lt;mtext&gt;Co&lt;/mtext&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;/msub&gt;&lt;msub&gt;&lt;mi&gt;S&lt;/mi&gt;&lt;mn&gt;4&lt;/mn&gt;&lt;/msub&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt;, Ni &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;msub&gt;&lt;mtext&gt;Co&lt;/mtext&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;/msub&gt;&lt;msub&gt;&lt;mtext&gt;Se&lt;/mtext&gt;&lt;mn&gt;4&lt;/mn&gt;&lt;/msub&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt; and Ni &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;msub&gt;&lt;mtext&gt;Co&lt;/mtext&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;/msub&gt;&lt;msub&gt;&lt;mtext&gt;Te&lt;/mtext&gt;&lt;mn&gt;4&lt;/mn&gt;&lt;/msub&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt; is 2510, 3418,2860 F/g at the potential +1V, similar trend is visible in surface charge density are forNi &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;msub&gt;&lt;mtext&gt;Co&lt;/mtext&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;/msub&gt;&lt;msub&gt;&lt;mi&gt;S&lt;/mi&gt;&lt;mn&gt;4&lt;/mn&gt;&lt;/msub&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt;, Ni &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;msub&gt;&lt;mtext&gt;Co&lt;/mtext&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;/msub&gt;&lt;msub&gt;&lt;mtext&gt;Se&lt;/mtext&gt;&lt;mn&gt;4&lt;/mn&gt;&lt;/msub&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt; and Ni &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;msub&gt;&lt;mtext&gt;Co&lt;/mtext&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;/msub&gt;&lt;msub&gt;&lt;mtext&gt;Te&lt;/mtext&gt;&lt;mn&gt;4&lt;/mn&gt;&lt;/msub&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt; is 1791,1902 and 1678 C/g at the potential of +1V.Also, Young's modulus (Y) for Ni &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;msub&gt;&lt;mtext&gt;Co&lt;/mtext&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;/msub&gt;&lt;msub&gt;&lt;mi&gt;S&lt;/mi&gt;&lt;mn&gt;4&lt;/mn&gt;&lt;/msub&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt;, Ni &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;msub&gt;&lt;mtext&gt;Co&lt;/mtext&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;/msub&gt;&lt;msub&gt;&lt;mtext&gt;Se&lt;/mtext&gt;&lt;mn&gt;4&lt;/mn&gt;&lt;/msub&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt; and Ni &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;msub&gt;&lt;mtext&gt;Co&lt;/mtext&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;/msub&gt;&lt;msub&gt;&lt;mtext&gt;Te&lt;/mtext&gt;&lt;mn&gt;4&lt;/mn&gt;&lt;/msub&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt; is 170,189 and 177 GPa, respectively. Higher ‘Y’ of Ni &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;msub&gt;&lt;mtext&gt;Co&lt;/mtext&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;/msub&gt;&lt;msub&gt;&lt;mtext&gt;Se&lt;/mtext&gt;&lt;mn&gt;4&lt;/mn&gt;&lt;/msub&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt; will be good for applications requiring high mechanical strength and stiffness. The NiCo&lt;sub&gt;2&lt;/sub&gt;X&lt;sub&gt;4&lt;/sub&gt; (X = S, Se, Te) combination in chalcogenides enhances redox activity, stability, and electrochemical performance through multiple oxidation states and strong orbital hybridization. Com","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"205 ","pages":"Article 112830"},"PeriodicalIF":4.3,"publicationDate":"2025-04-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143907742","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}