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First-principles calculations to investigate structural, mechanical, electronic, transport and thermoelectric properties of XTiPd(X=Si, Ge, Sn, Pb) Half Heusler alloys
IF 4.3 3区 材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2025-03-15 DOI: 10.1016/j.jpcs.2025.112685
Athira Mohan, Rita John
The half heusler alloys PdTiX(X= Si Ge, Sn, Pb) focused on their structural, electronic, thermal and thermoelectric properties are investigated by employing first-principles DFT calculations and Boltzmann transport theory. All the concerned materials are observed to be stabilized in its α-structural phase(XTiPd) with indirect band-gap. The interplay of partially filled 3d valence electrons of Ti in their localized and hybridized state for determining their stable structural phase and electronic properties is studied in detail. It is found that as X in XTiPd gets substituted in the increasing order of their atomic mass, the band-gap, formation energy, and overall thermal conductivity are reduced considerably. In comparison with other half heusler alloys these materials are obtained with high Seebeck coefficient and moderate electrical and thermal conductivities leading to high figure of merit. Out of all the materials investigated in the present work, SiTiPd is observed with more widened band gap of 0.78 eV and high lattice thermal conductivity of κL= 27.68 W/m.K whereas PbTiPd has a lowest band gap of 0.38 eV and lowest κL= 7.64 W/m.K at 300 K. The relaxation time(τ) is calculated in the range of 1013 1014 s for all XTiPd using Bardeen and Shockley’s deformation potential approximation method. High throughput DFT calculations are performed to extract the accurate thermoelectric efficiency of chosen alloys in terms of figure of merit(zT). An enhanced thermoelectric efficiency of zT=1.4 for SnTiPd at 1200 K, zT= 1.25 for PbTiPd at 1000 K and zT=1 for XTiPd(X= Si, Ge) at 1200 K are obtained using these throughput calculations. The present study affirms that all the half heusler materials XTiPd(X = Si, Ge, Sn,Pb) can be harnessed as the potential candidates for thermoelectric applications.
通过第一原理 DFT 计算和玻尔兹曼输运理论,研究了半 Heusler 合金 PdTiX(X= Si Ge、Sn、Pb)的结构、电子、热和热电性能。观察到所有相关材料都稳定在具有间接带隙的α结构相(XTiPd)中。我们详细研究了局部和杂化状态下部分充满 3d 价电子的钛的相互作用,以确定其稳定的结构相和电子特性。研究发现,当 XTiPd 中的 X 按原子质量的递增顺序被取代时,带隙、形成能和整体热导率会大大降低。与其他半 Heusler 合金相比,这些材料具有较高的塞贝克系数和适中的导电性和导热性,因而具有较高的优点。在本次研究的所有材料中,SiTiPd 的带隙更宽,达到 0.78 eV,晶格热导率高达 κL= 27.68 W/m.K,而 PbTiPd 在 300 K 时的带隙最低,为 0.38 eV,κL 最低,为 7.64 W/m.K。通过高通量 DFT 计算,以优点系数(zT)为单位提取了所选合金的精确热电效率。通过这些高通量计算,在 1200 K 时,SnTiPd 的热电效率 zT=1.4 ;在 1000 K 时,PbTiPd 的热电效率 zT=1.25 ;在 1200 K 时,XTiPd(X= Si、Ge)的热电效率 zT=1。本研究证实,所有半 Heusler 材料 XTiPd(X = Si、Ge、Sn、Pb)都可以作为热电应用的潜在候选材料加以利用。
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引用次数: 0
Radiation-induced photoluminescence enhancement of zinc oxide and zinc oxide- polyvinyl alcohol nanocomposite: A green and controllable approach for tailor-made optoelectronics
IF 4.3 3区 材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2025-03-14 DOI: 10.1016/j.jpcs.2025.112704
Cosimo Ricci , Elvira Maria Bauer , Isabelle Lampre , Christophe Humbert , Hynd Remita , Marilena Carbone
The structural and optical properties of gamma-ray-irradiated ZnO and ZnO-PVA nanocomposites, synthesized via a one-pot method, were investigated. The samples were analyzed before and after irradiation at doses up to 26 kGy using UV–Vis spectroscopy, photoluminescence spectroscopy, scanning electron microscopy, transmission electron microscopy, X-ray diffraction, Fourier transform infrared spectroscopy, and surface frequency generation spectroscopy. X-ray diffraction confirmed the hexagonal wurtzite structure of ZnO, while electron microscopy revealed the embedment of 40 nm ZnO nanoparticles into the PVA matrix. Shifts and decreased ratio of the CH2–CH2 FT-IR vibrations at 1420 cm−1 and combined CH2–CH2/CH2–O–CH2 stretching at 1143 cm−1 indicated not only polymer matrix dislocation resulting from incorporation of ZnO nanoparticles in the PVA matrix but also cross-linking of the polymer chains upon irradiation. Surface frequency generation spectroscopy further confirmed PVA adherence and bonding to ZnO surfaces. Photoluminescence studies revealed significant changes in the energy and intensity of the near-band-edge emission of irradiated ZnO nanoparticles attributed to the annealing of surface defects. UV–Vis spectroscopy of ZnO-PVA showed a dose-dependent absorption increase at 280 nm, suggesting polymer cross-linking. Additionally, the intensity of the blue photoluminescent peak located around 445 nm increased with irradiation dose indicating dose-dependent enhancement of ZnO-PVA bonding. These findings demonstrate that gamma-ray irradiation effectively modifies the optical and surface properties of ZnO-based materials, enhancing their performance for applications in flexible optoelectronics, light-emitting devices, and environmental sensors. The ability to precisely control material properties through irradiation offers new opportunities for developing advanced functional materials with improved performance and sustainability.
{"title":"Radiation-induced photoluminescence enhancement of zinc oxide and zinc oxide- polyvinyl alcohol nanocomposite: A green and controllable approach for tailor-made optoelectronics","authors":"Cosimo Ricci ,&nbsp;Elvira Maria Bauer ,&nbsp;Isabelle Lampre ,&nbsp;Christophe Humbert ,&nbsp;Hynd Remita ,&nbsp;Marilena Carbone","doi":"10.1016/j.jpcs.2025.112704","DOIUrl":"10.1016/j.jpcs.2025.112704","url":null,"abstract":"<div><div>The structural and optical properties of gamma-ray-irradiated ZnO and ZnO-PVA nanocomposites, synthesized via a one-pot method, were investigated. The samples were analyzed before and after irradiation at doses up to 26 kGy using UV–Vis spectroscopy, photoluminescence spectroscopy, scanning electron microscopy, transmission electron microscopy, X-ray diffraction, Fourier transform infrared spectroscopy, and surface frequency generation spectroscopy. X-ray diffraction confirmed the hexagonal wurtzite structure of ZnO, while electron microscopy revealed the embedment of 40 nm ZnO nanoparticles into the PVA matrix. Shifts and decreased ratio of the CH<sub>2</sub>–CH<sub>2</sub> FT-IR vibrations at 1420 cm<sup>−1</sup> and combined CH<sub>2</sub>–CH<sub>2</sub>/CH<sub>2</sub>–O–CH<sub>2</sub> stretching at 1143 cm<sup>−1</sup> indicated not only polymer matrix dislocation resulting from incorporation of ZnO nanoparticles in the PVA matrix but also cross-linking of the polymer chains upon irradiation. Surface frequency generation spectroscopy further confirmed PVA adherence and bonding to ZnO surfaces. Photoluminescence studies revealed significant changes in the energy and intensity of the near-band-edge emission of irradiated ZnO nanoparticles attributed to the annealing of surface defects. UV–Vis spectroscopy of ZnO-PVA showed a dose-dependent absorption increase at 280 nm, suggesting polymer cross-linking. Additionally, the intensity of the blue photoluminescent peak located around 445 nm increased with irradiation dose indicating dose-dependent enhancement of ZnO-PVA bonding. These findings demonstrate that gamma-ray irradiation effectively modifies the optical and surface properties of ZnO-based materials, enhancing their performance for applications in flexible optoelectronics, light-emitting devices, and environmental sensors. The ability to precisely control material properties through irradiation offers new opportunities for developing advanced functional materials with improved performance and sustainability.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"202 ","pages":"Article 112704"},"PeriodicalIF":4.3,"publicationDate":"2025-03-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143642964","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Na2ZnH6: A 53K conventional superconductor near ambient pressure
IF 4.3 3区 材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2025-03-13 DOI: 10.1016/j.jpcs.2025.112702
Manish Kumar, Finley Marak, Jagdish Kumar
Ternary hydride Na2ZnH6 has been studied by employing density functional theory calculations. Our results find that Na2ZnH6 is dynamically stable but mechanically unstable at ambient pressure and exhibits strong electron-phonon coupling with λ=2.42. However, above 2.5 GPa pressure the crystal is mechanically as well as dynamically stable and exhibit strong electron-phonon coupling leading to significantly high Tc of ∼39K. The crystal is dynamically stable up to the isotropic pressure of 30 GPa. With increase in pressure, the electron-phonon coupling constant λ and electronic density of states at Fermi level, N(EF), decreases monotonously. But due to the anomalous trend in ωlog, the transition temperature, Tc, increases to a maximum of ∼53K at 5 GPa, followed by a drop to a minimum of ∼19K at 10 GPa. The Tc increases further till the pressure of 30 GPa and attains a maximum value of 58K. At 40 GPa and above, Na2ZnH6 becomes dynamically unstable and exhibits imaginary phonon frequencies. Our investigations offer an important input to experimentalists to investigate this new ternary hydride having reasonably high Tc near ambient pressure.
{"title":"Na2ZnH6: A 53K conventional superconductor near ambient pressure","authors":"Manish Kumar,&nbsp;Finley Marak,&nbsp;Jagdish Kumar","doi":"10.1016/j.jpcs.2025.112702","DOIUrl":"10.1016/j.jpcs.2025.112702","url":null,"abstract":"<div><div>Ternary hydride Na<sub>2</sub>ZnH<sub>6</sub> has been studied by employing density functional theory calculations. Our results find that Na<sub>2</sub>ZnH<sub>6</sub> is dynamically stable but mechanically unstable at ambient pressure and exhibits strong electron-phonon coupling with <span><math><mrow><mi>λ</mi><mo>=</mo><mn>2.42</mn></mrow></math></span>. However, above 2.5 GPa pressure the crystal is mechanically as well as dynamically stable and exhibit strong electron-phonon coupling leading to significantly high <em>T</em><sub><em>c</em></sub> of ∼39K. The crystal is dynamically stable up to the isotropic pressure of 30 GPa. With increase in pressure, the electron-phonon coupling constant <span><math><mrow><mi>λ</mi></mrow></math></span> and electronic density of states at Fermi level, <em>N(E</em><sub><em>F</em></sub><em>)</em>, decreases monotonously. But due to the <em>anomalous</em> trend in <span><math><mrow><msub><mi>ω</mi><mi>log</mi></msub></mrow></math></span>, the transition temperature, <em>T</em><sub><em>c,</em></sub> increases to a maximum of ∼53K at 5 GPa, followed by a drop to a minimum of ∼19K at 10 GPa. The T<sub>c</sub> increases further till the pressure of 30 GPa and attains a maximum value of 58K. At 40 GPa and above, Na<sub>2</sub>ZnH<sub>6</sub> becomes dynamically unstable and exhibits imaginary phonon frequencies. Our investigations offer an important input to experimentalists to investigate this new ternary hydride having reasonably high T<sub>c</sub> near ambient pressure.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"202 ","pages":"Article 112702"},"PeriodicalIF":4.3,"publicationDate":"2025-03-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143642960","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}
引用次数: 0
Co-sputtering deposition of HfO2 thin films: Insights into Cu and Ag doping effects
IF 4.3 3区 材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2025-03-13 DOI: 10.1016/j.jpcs.2025.112686
Abdullah Akkaya , Osman Kahveci , Sedanur Güler , Enise Ayyıldız
This study comprehensively examines the structural, electrical, and electrochemical properties of Cu- and Ag-doped HfO2 thin films deposited via the co-sputtering method. The dopant concentrations were precisely controlled by varying the DC magnetron sputtering power, allowing a systematic evaluation of their impact on film characteristics. Structural analysis revealed that the monoclinic phase of HfO2 was retained, with minor crystallographic changes attributable to the dopants. Also, confirmed the successful incorporation of dopant ions, revealing variations in spin-orbital splitting values due to differences in ionic radii and electronic configurations. Morphological studies demonstrated that Ag doping reduced surface roughness and enhanced uniformity, whereas Cu doping increased roughness, resulting in a more irregular morphology.
TLM analysis highlighted improved conductivity in doped films, although the effect was limited by the oxidation states of dopants and the presence of oxygen vacancies. Electrochemical investigations through potentiodynamic polarization analysis revealed that Ag doping significantly improved corrosion resistance in alkaline environments, while Cu doping had the opposite effect, reducing corrosion resistance due to increased porosity and morphological irregularities. The results underscore the contrasting roles of Cu and Ag doping in modulating the functional properties of HfO2 thin films, offering insights into their potential for applications in advanced electronic devices, resistive switching memory, and energy storage systems.
{"title":"Co-sputtering deposition of HfO2 thin films: Insights into Cu and Ag doping effects","authors":"Abdullah Akkaya ,&nbsp;Osman Kahveci ,&nbsp;Sedanur Güler ,&nbsp;Enise Ayyıldız","doi":"10.1016/j.jpcs.2025.112686","DOIUrl":"10.1016/j.jpcs.2025.112686","url":null,"abstract":"<div><div>This study comprehensively examines the structural, electrical, and electrochemical properties of Cu- and Ag-doped HfO<sub>2</sub> thin films deposited via the co-sputtering method. The dopant concentrations were precisely controlled by varying the DC magnetron sputtering power, allowing a systematic evaluation of their impact on film characteristics. Structural analysis revealed that the monoclinic phase of HfO<sub>2</sub> was retained, with minor crystallographic changes attributable to the dopants. Also, confirmed the successful incorporation of dopant ions, revealing variations in spin-orbital splitting values due to differences in ionic radii and electronic configurations. Morphological studies demonstrated that Ag doping reduced surface roughness and enhanced uniformity, whereas Cu doping increased roughness, resulting in a more irregular morphology.</div><div>TLM analysis highlighted improved conductivity in doped films, although the effect was limited by the oxidation states of dopants and the presence of oxygen vacancies. Electrochemical investigations through potentiodynamic polarization analysis revealed that Ag doping significantly improved corrosion resistance in alkaline environments, while Cu doping had the opposite effect, reducing corrosion resistance due to increased porosity and morphological irregularities. The results underscore the contrasting roles of Cu and Ag doping in modulating the functional properties of HfO<sub>2</sub> thin films, offering insights into their potential for applications in advanced electronic devices, resistive switching memory, and energy storage systems.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"202 ","pages":"Article 112686"},"PeriodicalIF":4.3,"publicationDate":"2025-03-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143643449","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}
引用次数: 0
Nanoarchitectonics with highly porous, thick, stable anodic films on 304 stainless steel for high- performance supercapacitors
IF 4.3 3区 材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2025-03-13 DOI: 10.1016/j.jpcs.2025.112690
Xuanhe Wang , Tao Feng , Gang Li , Yingge Wang , Xuyuan Chen , Kaiying Wang
The nanoporous oxide layer formed on stainless steel (SS) foils through constant current anodization typically faces the challenge of partial detachment of the anodic film during prolonged anodization, which limits the significant increase in film thickness and thus restricts its specific surface area capacitance. In this study, we propose a method to prepare ultra-thick nanoporous oxide films through long-term constant voltage anodization, effectively mitigating the detachment effect. By adjusting the anodization voltage, the porosity, thickness, and conductivity of the oxide film can be precisely controlled. Specifically, the oxide film with a thickness of 26.9 μm shows a high porosity and low conductivity at 50 V. As the voltage increases to 75 V, the oxide exhibits a thicker thickness (32.2 μm), and the porosity decreases. Both oxide films exhibit a gradient distribution of pore size along the thickness direction, contributing to more stable contact between the anodic film and the substrate. The thinner oxide film achieves a record-breaking area capacitance value of 215 mF cm−2 at 1 mA cm−2. The stable anodic film, with its tunable porosity, thickness, and conductivity, has great potential for applications in high-performance supercapacitors based on stainless steel foils.
{"title":"Nanoarchitectonics with highly porous, thick, stable anodic films on 304 stainless steel for high- performance supercapacitors","authors":"Xuanhe Wang ,&nbsp;Tao Feng ,&nbsp;Gang Li ,&nbsp;Yingge Wang ,&nbsp;Xuyuan Chen ,&nbsp;Kaiying Wang","doi":"10.1016/j.jpcs.2025.112690","DOIUrl":"10.1016/j.jpcs.2025.112690","url":null,"abstract":"<div><div>The nanoporous oxide layer formed on stainless steel (SS) foils through constant current anodization typically faces the challenge of partial detachment of the anodic film during prolonged anodization, which limits the significant increase in film thickness and thus restricts its specific surface area capacitance. In this study, we propose a method to prepare ultra-thick nanoporous oxide films through long-term constant voltage anodization, effectively mitigating the detachment effect. By adjusting the anodization voltage, the porosity, thickness, and conductivity of the oxide film can be precisely controlled. Specifically, the oxide film with a thickness of 26.9 μm shows a high porosity and low conductivity at 50 V. As the voltage increases to 75 V, the oxide exhibits a thicker thickness (32.2 μm), and the porosity decreases. Both oxide films exhibit a gradient distribution of pore size along the thickness direction, contributing to more stable contact between the anodic film and the substrate. The thinner oxide film achieves a record-breaking area capacitance value of 215 mF cm<sup>−2</sup> at 1 mA cm<sup>−2</sup>. The stable anodic film, with its tunable porosity, thickness, and conductivity, has great potential for applications in high-performance supercapacitors based on stainless steel foils.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"202 ","pages":"Article 112690"},"PeriodicalIF":4.3,"publicationDate":"2025-03-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143627961","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}
引用次数: 0
Engineering iron–nickel nanostructures on the surface of functionalized nitrogen-doped graphene composite for high-performance supercapacitors
IF 4.3 3区 材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2025-03-12 DOI: 10.1016/j.jpcs.2025.112699
Masoud Amiri , Farhad Golmohammadi , Ali Ebrahimi Pure , Meysam Safari , Muhamed Aydin Abbas
This study presents the development of a novel three-dimensional nitrogen-doped graphene/iron-nickel (3DNG/FeNi) composite as a high-performance electrode material for supercapacitors. The composite was synthesized using a simple sol-gel method followed by pyrolysis, exhibiting excellent electrochemical properties. The 3D nitrogen-doped graphene scaffold (3DNG), synthesized with azodicarbonamide as a nitrogen source and a porosity enhancer, provides a highly porous and conductive framework for Fe–Ni nanoparticle integration. The synergistic interaction of 3DNG and Fe–Ni nanoparticles enhanced the overall electrochemical performance, including high specific capacitance, excellent rate capability and superior cycling stability. The as-prepared asymmetric supercapacitor device that utilizes the 3DNG/NiFe composite as the positive electrode and commercial Vulcan carbon as the negative electrode, demonstrates an impressive energy density of 35.4 Wh kg−1 and a power density of 14 kW kg−1. These results highlight the potential of the 3DNG/NiFe composite as a promising electrode material for advanced energy storage devices.
本研究开发了一种新型三维掺氮石墨烯/铁镍(3DNG/FeNi)复合材料,作为超级电容器的高性能电极材料。该复合材料采用简单的溶胶-凝胶法合成,然后进行热解,表现出优异的电化学性能。用偶氮二甲酰胺作为氮源和增孔剂合成的三维氮掺杂石墨烯支架(3DNG)为铁-镍纳米粒子的集成提供了一个高多孔性和导电性的框架。3DNG 与铁镍纳米粒子的协同作用增强了整体电化学性能,包括高比电容、优异的速率能力和卓越的循环稳定性。利用 3DNG/NiFe 复合材料作为正极、商用 Vulcan 碳作为负极制备的不对称超级电容器装置显示出 35.4 Wh kg-1 的惊人能量密度和 14 kW kg-1 的功率密度。这些结果凸显了 3DNG/NiFe 复合材料作为先进储能设备电极材料的潜力。
{"title":"Engineering iron–nickel nanostructures on the surface of functionalized nitrogen-doped graphene composite for high-performance supercapacitors","authors":"Masoud Amiri ,&nbsp;Farhad Golmohammadi ,&nbsp;Ali Ebrahimi Pure ,&nbsp;Meysam Safari ,&nbsp;Muhamed Aydin Abbas","doi":"10.1016/j.jpcs.2025.112699","DOIUrl":"10.1016/j.jpcs.2025.112699","url":null,"abstract":"<div><div>This study presents the development of a novel three-dimensional nitrogen-doped graphene/iron-nickel (3DNG/FeNi) composite as a high-performance electrode material for supercapacitors. The composite was synthesized using a simple sol-gel method followed by pyrolysis, exhibiting excellent electrochemical properties. The 3D nitrogen-doped graphene scaffold (3DNG), synthesized with azodicarbonamide as a nitrogen source and a porosity enhancer, provides a highly porous and conductive framework for Fe–Ni nanoparticle integration. The synergistic interaction of 3DNG and Fe–Ni nanoparticles enhanced the overall electrochemical performance, including high specific capacitance, excellent rate capability and superior cycling stability. The as-prepared asymmetric supercapacitor device that utilizes the 3DNG/NiFe composite as the positive electrode and commercial Vulcan carbon as the negative electrode, demonstrates an impressive energy density of 35.4 Wh kg<sup>−1</sup> and a power density of 14 kW kg<sup>−1</sup>. These results highlight the potential of the 3DNG/NiFe composite as a promising electrode material for advanced energy storage devices.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"202 ","pages":"Article 112699"},"PeriodicalIF":4.3,"publicationDate":"2025-03-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143632110","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}
引用次数: 0
Nickel and strontium-doped zinc oxide: A promising sorbent for methyl orange and methylene blue decolorization
IF 4.3 3区 材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2025-03-12 DOI: 10.1016/j.jpcs.2025.112694
B. Mohanavel , K. Kesavan , N. Siva Jyothi , R. Shalini
This study explores the enhanced photocatalytic activity of strontium (Sr) and nickel (Ni) co-doped zinc oxide (ZnO) films, synthesized using the spray pyrolysis method. By incorporating Sr and Ni into the ZnO matrix, the structural, optical, and photocatalytic properties of the films were systematically evaluated. Scanning electron microscopy and X-ray diffraction analyses confirmed the successful doping and uniform morphology of the films. The optical properties, accessed via UV–Vis spectroscopy, indicated a significant reduction in band gap energy due to the co-doping, which enhanced light absorption. Photocatalytic experiments demonstrated that the Sr, Ni co-doped ZnO films exhibited superior degradation rates for organic pollutants (Methyl orange (MO) - anionic, and Methylene blue (MB) – cationic) under sun light irradiation compared to undoped ZnO. These findings suggest that co-doping with Sr and Ni is a promising approach to enhance the photocatalytic performance of ZnO films, making them suitable for environmental remediation applications.
本研究探讨了利用喷雾热解方法合成的锶和镍共掺氧化锌(ZnO)薄膜的增强光催化活性。通过在氧化锌基体中加入锶和镍,系统地评估了薄膜的结构、光学和光催化特性。扫描电子显微镜和 X 射线衍射分析证实了薄膜的成功掺杂和均匀形貌。通过紫外可见光谱法获得的光学特性表明,由于共掺杂,带隙能显著降低,从而增强了光吸收。光催化实验表明,在太阳光照射下,与未掺杂的氧化锌相比,硒、镍共掺杂氧化锌薄膜对有机污染物(阴离子型甲基橙(MO)和阳离子型甲基蓝(MB))的降解率更高。这些研究结果表明,掺杂锶和镍是提高氧化锌薄膜光催化性能的一种可行方法,使其适用于环境修复应用。
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引用次数: 0
Modulating phonon-electron Fano resonance in Si nanoparticles through laser exposure and properties of surrounding nanoparticles
IF 4.3 3区 材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2025-03-12 DOI: 10.1016/j.jpcs.2025.112700
Nourhan Barakat , Fouad El Haj Hassan , Michel Kazan
This study presents scalable and cost-effective methods for precisely modulating the phonon-electron Fano resonance in silicon (Si) nanoparticles, with potential applications in sensing, quantum technologies, and energy devices. Beyond conventional approaches reliant on laser intensity, we demonstrate that the Fano resonance can be enhanced by prolonged laser exposure, which increases electronic transitions to energy levels induced by band-edge disorder, and by strong electromagnetic field confinement achieved through multiple light scattering by non-absorbing surrounding particles. Conversely, the Fano resonance strength can be attenuated by introducing anharmonic decay channels for Si optical phonons, driven by anharmonic interactions between Si phonons and phonons of surrounding nanoparticles. These interactions disrupt the coherence essential for a strong Fano resonance, providing a controllable mechanism for weakening the effect. Experimental validation is achieved using Si nanoparticles embedded in granular media composed of zinc oxide (ZnO), monoclinic gallium oxide (β-Ga2O3), and graphite (C). By leveraging laser exposure, electromagnetic field confinement, and tailored nanoparticle environments, this work offers versatile and scalable strategies for advancing photonics, optoelectronics, thermoelectrics, and Raman-based sensing technologies.
{"title":"Modulating phonon-electron Fano resonance in Si nanoparticles through laser exposure and properties of surrounding nanoparticles","authors":"Nourhan Barakat ,&nbsp;Fouad El Haj Hassan ,&nbsp;Michel Kazan","doi":"10.1016/j.jpcs.2025.112700","DOIUrl":"10.1016/j.jpcs.2025.112700","url":null,"abstract":"<div><div>This study presents scalable and cost-effective methods for precisely modulating the phonon-electron Fano resonance in silicon (Si) nanoparticles, with potential applications in sensing, quantum technologies, and energy devices. Beyond conventional approaches reliant on laser intensity, we demonstrate that the Fano resonance can be enhanced by prolonged laser exposure, which increases electronic transitions to energy levels induced by band-edge disorder, and by strong electromagnetic field confinement achieved through multiple light scattering by non-absorbing surrounding particles. Conversely, the Fano resonance strength can be attenuated by introducing anharmonic decay channels for Si optical phonons, driven by anharmonic interactions between Si phonons and phonons of surrounding nanoparticles. These interactions disrupt the coherence essential for a strong Fano resonance, providing a controllable mechanism for weakening the effect. Experimental validation is achieved using Si nanoparticles embedded in granular media composed of zinc oxide (ZnO), monoclinic gallium oxide (β-Ga<sub>2</sub>O<sub>3</sub>), and graphite (C). By leveraging laser exposure, electromagnetic field confinement, and tailored nanoparticle environments, this work offers versatile and scalable strategies for advancing photonics, optoelectronics, thermoelectrics, and Raman-based sensing technologies.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"202 ","pages":"Article 112700"},"PeriodicalIF":4.3,"publicationDate":"2025-03-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143627962","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Experimental and DFT study of structural, optical and piezoelectric properties of perovskite SmTaO3 for optoelectronic applications
IF 4.3 3区 材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2025-03-11 DOI: 10.1016/j.jpcs.2025.112695
Abid Zaman , Kakul Husain , Salhah Hamed Alrefaee , Muawya Elhadi , Naila Mukhtar , Samah Al-Qaisi , Anvar Nurmuhammedov , Naseem Akhter , Vineet Tirth , Ali Algahtani , Amnah Mohammed Alsuhaibani , Moamen S. Refat
Perovskite materials have garnered significant attention due to their versatile structural, electronic, and functional properties, making them ideal candidates for a wide range of technological applications. In this study, we investigate the structural, mechanical, electronic, optical, and piezoelectric properties of SmTaO3 perovskite using a combination of experimental techniques and first-principles calculations. X-ray diffraction analysis confirmed the orthorhombic perovskite structure with a Pbnm space group, supported by high crystallinity and minimal defect levels as indicated by dislocation density and strain analysis. Scanning electron microscopy revealed irregular grain morphology, while energy-dispersive X-ray spectroscopy validated the elemental purity of the sample. Besides, the formation energy is calculated to theoretically confirm the stability of SmTaO3. The material's electronic structure demonstrated metallic behavior with overlapping valence and conduction bands at the Fermi level. Mechanical property analysis highlighted structural stability and moderate anisotropy, with optical studies revealing high UV reflectivity and absorption. Notably, the piezoelectric stress coefficients showed significant anisotropy, suggesting SmTaO3's potential for applications in sensors and energy harvesting devices. These findings establish SmTaO3 as a promising material for optoelectronic devices.
{"title":"Experimental and DFT study of structural, optical and piezoelectric properties of perovskite SmTaO3 for optoelectronic applications","authors":"Abid Zaman ,&nbsp;Kakul Husain ,&nbsp;Salhah Hamed Alrefaee ,&nbsp;Muawya Elhadi ,&nbsp;Naila Mukhtar ,&nbsp;Samah Al-Qaisi ,&nbsp;Anvar Nurmuhammedov ,&nbsp;Naseem Akhter ,&nbsp;Vineet Tirth ,&nbsp;Ali Algahtani ,&nbsp;Amnah Mohammed Alsuhaibani ,&nbsp;Moamen S. Refat","doi":"10.1016/j.jpcs.2025.112695","DOIUrl":"10.1016/j.jpcs.2025.112695","url":null,"abstract":"<div><div>Perovskite materials have garnered significant attention due to their versatile structural, electronic, and functional properties, making them ideal candidates for a wide range of technological applications. In this study, we investigate the structural, mechanical, electronic, optical, and piezoelectric properties of SmTaO<sub>3</sub> perovskite using a combination of experimental techniques and first-principles calculations. X-ray diffraction analysis confirmed the orthorhombic perovskite structure with a Pbnm space group, supported by high crystallinity and minimal defect levels as indicated by dislocation density and strain analysis. Scanning electron microscopy revealed irregular grain morphology, while energy-dispersive X-ray spectroscopy validated the elemental purity of the sample. Besides, the formation energy is calculated to theoretically confirm the stability of SmTaO<sub>3</sub>. The material's electronic structure demonstrated metallic behavior with overlapping valence and conduction bands at the Fermi level. Mechanical property analysis highlighted structural stability and moderate anisotropy, with optical studies revealing high UV reflectivity and absorption. Notably, the piezoelectric stress coefficients showed significant anisotropy, suggesting SmTaO<sub>3</sub>'s potential for applications in sensors and energy harvesting devices. These findings establish SmTaO<sub>3</sub> as a promising material for optoelectronic devices.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"202 ","pages":"Article 112695"},"PeriodicalIF":4.3,"publicationDate":"2025-03-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143620586","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Theoretical study of friction sensitivity of energetic materials
IF 4.3 3区 材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2025-03-11 DOI: 10.1016/j.jpcs.2025.112692
Hong-Yan Li , Wei Zeng , Fu-Sheng Liu , Zheng-Tang Liu , Zhi-Xin Bai , Qi-Jun Liu
The friction sensitivity of energetic materials is affected by many factors, so the prediction of friction sensitivity is always a very complicated problem. In this paper, the electronic and mechanical properties of energetic materials are calculated based on first-principles calculation. Through analysis, the parameter which has strong relationship with friction sensitivity of energetic materials are established, a satisfactory fitting correlation was achieved. This parameter shows that the experimental value of friction sensitivity of energetic materials has a positive correlation with band gap, Young's modulus and effective mass, and is inversely proportional to excess energy. That is, the wider the band gap, the greater the Young's modulus, the higher the effective mass of the carrier, and the smaller the excess energy, the lower the friction sensitivity of the energetic material in the system.
{"title":"Theoretical study of friction sensitivity of energetic materials","authors":"Hong-Yan Li ,&nbsp;Wei Zeng ,&nbsp;Fu-Sheng Liu ,&nbsp;Zheng-Tang Liu ,&nbsp;Zhi-Xin Bai ,&nbsp;Qi-Jun Liu","doi":"10.1016/j.jpcs.2025.112692","DOIUrl":"10.1016/j.jpcs.2025.112692","url":null,"abstract":"<div><div>The friction sensitivity of energetic materials is affected by many factors, so the prediction of friction sensitivity is always a very complicated problem. In this paper, the electronic and mechanical properties of energetic materials are calculated based on first-principles calculation. Through analysis, the parameter which has strong relationship with friction sensitivity of energetic materials are established, a satisfactory fitting correlation was achieved. This parameter shows that the experimental value of friction sensitivity of energetic materials has a positive correlation with band gap, Young's modulus and effective mass, and is inversely proportional to excess energy. That is, the wider the band gap, the greater the Young's modulus, the higher the effective mass of the carrier, and the smaller the excess energy, the lower the friction sensitivity of the energetic material in the system.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"202 ","pages":"Article 112692"},"PeriodicalIF":4.3,"publicationDate":"2025-03-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143620587","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
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Journal of Physics and Chemistry of Solids
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