Journal of Physics and Chemistry of Solids最新文献

{"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}

{"title":"Surface modification of TiO2 coating over single crystalline NMC-83 cathode for lithium-ion batteries","authors":"B. Jeevanantham,&nbsp;K.P. Abhinav,&nbsp;M.K. Shobana","doi":"10.1016/j.jpcs.2025.112825","DOIUrl":"10.1016/j.jpcs.2025.112825","url":null,"abstract":"<div><div>Nickel-rich NMC cathodes have garnered significant attention as a widely used class of cathodes for lithium-ion batteries. However, oxygen loss at high voltages, structural instabilities during electrochemical cycling, and poor rate capability hinder their use in commercial applications. Titanium oxide (TiO₂) coating contributes to a high level of lithium storage and improves their long cyclability. A cost-effective wet chemical technique deposits a thin TiO₂ coating over the LiNi_0.83Mn_0.06Co_0.11O₂ (NMC-83) cathode. XRD and FESEM conclude that the NMC-83 particles are unaffected by the thin-layer coating. XPS analysis confirms the presence of coating; it affirms that the irreversible transition between H2 and H3 is strongly mitigated by coating. This results in good cyclic performance at higher cut-off voltages. The NMC-TiO cathode retains 88 % discharge capacity, while the pristine cathode shows only 85.5 % after 70 cycles at a 1C rate. This nano-coating has important implications for high-performance rechargeable batteries used in electric vehicles.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"205 ","pages":"Article 112825"},"PeriodicalIF":4.3,"publicationDate":"2025-04-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143894376","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 properties of the F16CuPc molecule-gold interface: Spectroscopic signature of ultra-fast charge delocalization","authors":"Sumona Sinha ,&nbsp;Sk Hasanur Jaman ,&nbsp;Michael Vorokhta ,&nbsp;Manabendra Mukherjee ,&nbsp;A.K.M.Maidul Islam","doi":"10.1016/j.jpcs.2025.112823","DOIUrl":"10.1016/j.jpcs.2025.112823","url":null,"abstract":"<div><div>Understanding the charge transfer process at organic/metal interfaces is crucial, as it affects the efficiencies of organic electronics and photovoltaic devices. To this aim, <em>in situ,</em> synchrotron radiation-based photoemission and near-edge X-ray absorption fine structure (NEXAFS) combined with resonant photoemission spectroscopies (RPES) spectra were used to study the interaction and alignment of the adsorbed F₁₆CuPc molecules on Au (111) substrate. The polarization-dependent NEXAFS reveals that F₁₆CuPc molecules were lying flat on the Au (111) surface at both the sub-monolayer and multilayer coverages. The core-level photoemission findings suggest that an interfacial layer was formed at the molecule-Au interface for an interfacial interaction. Moreover, the molecules remained nearly flat with a small deformation, staying in close contact with the substrate. In addition, employing the core-hole clock technique, the ultrafast interfacial charge transfer time was around 12 fs at the interface of the F₁₆CuPc thin film and the Au (111) substrate. Our results consequently provide valuable insights into the charge transfer process of a photo-excited <em>n</em>-type molecule on a metal surface, which will help open a new direction for the realization of the F₁₆CuPc for organic electronic devices.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"205 ","pages":"Article 112823"},"PeriodicalIF":4.3,"publicationDate":"2025-04-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143895771","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 calcination temperature on the zinc storage performance of ZnMn2O4 as a cathode material for zinc-ion batteries","authors":"Haiyan Chen ,&nbsp;Jinhuan Yao ,&nbsp;Jiqiong Jiang ,&nbsp;Wenhan Xu ,&nbsp;Shunhua Xiao ,&nbsp;Yanwei Li","doi":"10.1016/j.jpcs.2025.112824","DOIUrl":"10.1016/j.jpcs.2025.112824","url":null,"abstract":"<div><div>ZnMn₂O₄ is a promising cathode material for aqueous zinc-ion batteries owing to its high voltage and eco-friendliness. This study synthesizes ZnMn₂O₄ via coprecipitation and calcination (600–900 °C), investigating temperature effects on structure and performance. Increasing calcination temperature enhances crystallinity and particle size, with optimal results at 800 °C. The ZMO-800 sample exhibits uniform 50–100 nm nanoparticles forming a porous architecture, delivering superior zinc storage: 124.8 mAh g⁻¹ after 1000 cycles at 1.0 A g⁻¹ (88.7 % retention) and 136 mAh g⁻¹ at 3.0 A g⁻¹. Enhanced performance stems from improved crystallinity, nanoscale particles, and high surface area. Mechanism analysis via CV, EIS, GITT, and ex-situ XRD/Raman/SEM reveals stable electrochemical behavior. This work provides a simple strategy to optimize ZnMn₂O₄ cathodes for high-performance ZIBs.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"205 ","pages":"Article 112824"},"PeriodicalIF":4.3,"publicationDate":"2025-04-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143895763","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":"Dendrite like nanorod bundles of cobalt phosphate electrodes for efficient water splitting and energy storage applications","authors":"Sushama M. Nikam ,&nbsp;Suhas H. Sutar ,&nbsp;Akbar I. Inamdar ,&nbsp;Sarfraj H. Mujawar","doi":"10.1016/j.jpcs.2025.112808","DOIUrl":"10.1016/j.jpcs.2025.112808","url":null,"abstract":"<div><div>The design of multifunctional cost-effective electrode materials for energy storage and conversion are the most attractive and promising technologies for producing sustainable and clean energy. Herein, the cobalt phosphate electrodes are synthesized using a Successive Ionic Layer Adsorption and Reaction (SILAR) method on a nickel foam substrate with different cycle numbers such as 20, 40, 60, and 80. For comparison, we also fabricated pure cobalt hydroxide electrodes using similar experimental conditions. The electrochemical supercapacitor and oxygen evolution reaction electrocatalysis properties of these electrodes are systematically studied. The highest specific capacity of the optimized cobalt hydroxide and cobalt phosphate electrodes are found to be 455 and 895 F/g at a current density of 5 mA/cm². Moreover, these electrodes also showed enhanced electrocatalytic activity for cobalt hydroxide and cobalt phosphate with overpotentials of 448 mV and 361 mV at a current density 20 mA/cm² respectively. The lower Tafel slope of 116 and 81 mV/dec¹ of cobalt hydroxide and cobalt phosphate indicated the faster reaction kinetics for oxygen evolution reaction. The experimental technique studied in this work provides insights onto the fabrication of the thin film electrodes via simple, easy, and cost-effective ways for energy generation and storage applications.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"205 ","pages":"Article 112808"},"PeriodicalIF":4.3,"publicationDate":"2025-04-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143882086","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}