Materials Science and Engineering B-advanced Functional Solid-state Materials最新文献_第10页

Fabrication of g-C3N4/MoS2@PPy composite based high efficient cathode for aqueous zinc ion battery 制备基于 g-C3N4/MoS2@PPy 复合材料的水性锌离子电池高效阴极

IF 3.9 3区材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY

Materials Science and Engineering B-advanced Functional Solid-state Materials

Pub Date : 2024-09-28 DOI: 10.1016/j.mseb.2024.117731

S. Ramachandran , S. Surendiran , S. Vadivel , Razan A. Alshgari

Zn-ion batteries in water, or ZIBs, are thought to be extremely promising substitutes for lithium-ion batteries. However, their commercial uses are limited by the sluggish diffusion of zinc ions in the positive electrode and their poor reversibility. Here, conductive graphite carbon sheets and conductive polypyrrole that have been effectively compounded with MoS₂ (g-C₃N₄/MoS₂@PPy) are intended to serve as the cathode for aqueous Zinc ion battery (AZIBs). MoS₂ may evenly nucleate and develop on the PPy; this prevents MoS₂ from clumping together and enhancing active materials’ use. The g-C₃N₄/MoS₂ materials exhibit layered nanosheets with flower-like morphology after polypyrrole incorporation the flower changes to hierarchical flower-like morphology. The quantity of oxygenous compounds on g-C₃N₄′s loose surface makes this conceivable. The g-C₃N₄/MoS₂@PPy material has a higher specific surface area of 118.21 m²/g compared to MoS₂ and g-C₃N₄/MoS₂. The g-C₃N₄/MoS₂@PPy exhibits a high specific capacity of 191.7 mAh g⁻¹ at 0.1 A g⁻¹. Moreover, the specific capacity may return to 186.7 mAh g⁻¹, 96.1 % capacity retention, if the current density is restored to 0.1 A g⁻¹. The g-C₃N₄/MoS₂@PPy maintain a higher specific capacity of 60 and 48 mAh g⁻¹, respectively, at 1.0 and 3.0 A g⁻¹ for 1000 cycles. After 1000 cycles, the g-C₃N₄/MoS₂@PPy show 100 % columbic efficiency. g-C₃N₄/MoS₂@PPy electrode’s electrochemical reaction kinetics were examined using cyclic voltammetry (CV) measurements, and galvanostatic intermittent titration (GITT). These methods revealed the electrode’s low Zn²⁺ diffusion energy barrier and desirable pseudocapacitive behaviors. The g-C₃N₄/MoS₂@PPy Zn-intercalation process was elucidated using ex-situ characterizations.

水中的锌离子电池（或 ZIBs）被认为是极有前途的锂离子电池替代品。然而，由于锌离子在正极中的扩散速度缓慢且可逆性差，其商业用途受到了限制。在这里，导电石墨碳片和导电聚吡咯与 MoS2 有效复合（g-C3N4/MoS2@PPy），旨在用作锌离子水电池（AZIBs）的阴极。MoS2 可以均匀地在 PPy 上成核和发展；这可以防止 MoS2 结块，提高活性材料的使用率。g-C3N4/MoS2 材料在加入聚吡咯后呈现出具有花朵状形态的层状纳米片，花朵状形态转变为分层花朵状形态。g-C3N4 的疏松表面含有大量含氧化合物，这一点是可以想象的。与 MoS2 和 g-C3N4/MoS2 相比，g-C3N4/MoS2@PPY 材料的比表面积更高，达到 118.21 m2/g。在 0.1 A g-1 的条件下，g-C3N4/MoS2@PPy 的比容量高达 191.7 mAh g-1。此外，如果电流密度恢复到 0.1 A g-1，比容量可恢复到 186.7 mAh g-1，容量保持率为 96.1%。g-C3N4/MoS2@PPy 在 1.0 A g-1 和 3.0 A g-1 循环 1000 次时，比容量分别为 60 mAh g-1 和 48 mAh g-1，保持率较高。g-C3N4/MoS2@PPy 电极的电化学反应动力学通过循环伏安法（CV）测量和电静电间歇滴定法（GITT）进行了检验。这些方法揭示了电极的低 Zn2+ 扩散能垒和理想的伪电容行为。通过原位表征，阐明了 g-C3N4/MoS2@PPy Zn-闰化过程。

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引用次数: 0

Structural, optical, and color-tunable luminescence of Dy3+-doped Ca3Ga4O9 phosphors for white-light emitting diode applications 用于白光发光二极管的 Dy3+ 掺杂 Ca3Ga4O9 荧光粉的结构、光学和颜色可调发光特性

IF 3.9 3区材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY

Materials Science and Engineering B-advanced Functional Solid-state Materials

Pub Date : 2024-09-28 DOI: 10.1016/j.mseb.2024.117724

Irfan Ayoub , Umer Mushtaq , M.Y.A. Yagoub , Sudipta Som , Hendrik C. Swart , Vijay Kumar

A series of single-phase Dy³⁺-activated Ca₃Ga₄O₉ phosphors were synthesized using a high-temperature solid-state reaction method for white light. The phase purity and crystal structure of the synthesized phosphors were verified through X-ray powder diffraction patterns. Surface characteristics and elemental composition were analyzed using field emission scanning electron microscopy and energy-dispersive X-ray spectroscopy. X-ray photoelectron spectroscopy was used to validate the elemental oxidation states and gain insights into the influence of structural properties. The bandgap of the synthesized phosphor and its doping variation were investigated through diffuse reflectance spectra. The bandgap value for the undoped phosphor was determined to be 4.57 eV, exhibiting a slight decrease to 4.45 eV as the doping concentration was increased to 2 mol%. An analysis was conducted on the photoluminescence phenomenon by recording the excitation and emission spectra. In addition to the vibrant blue light emitted by the host materials, fundamental emission peaks corresponding to Dy³⁺ [⁴F_9/2 → ⁶H_J (J=15/2, 13/2, 11/2, 9/2)] were also observed. The emission phenomenon was further verified by recording the Cathodoluminescence spectra, which closely resemble the recorded emission spectra. Judd-Ofelt analysis showed that the Judd-Ofelt intensity parameter Ω₂ is more responsive to the changes in the ligand environment. Chromaticity analysis indicated the proximity of the International Commission on Illumination coordinates for 1 mol% (0.3259, 0.3475) to the standard white point (0.3333, 0.3333), yielding a correlated color temperature of 5798 K. Thermal studies revealed that the synthesized phosphors exhibited excellent thermal stability up to 673.15 K, with an activation energy of 0.28 eV. All the experimental findings prove that the synthesized phosphor exhibits high potential and can prove to be as a proficient contender for white light applications.

采用高温固态反应方法合成了一系列单相 Dy3+ 激活的 Ca3Ga4O9 荧光粉，用于白光。通过 X 射线粉末衍射图样验证了合成荧光粉的相纯度和晶体结构。利用场发射扫描电子显微镜和能量色散 X 射线光谱分析了荧光粉的表面特征和元素组成。X 射线光电子能谱被用来验证元素的氧化态，并深入了解结构特性的影响。通过漫反射光谱研究了合成荧光粉的带隙及其掺杂变化。未掺杂荧光粉的带隙值被测定为 4.57 eV，当掺杂浓度增加到 2 mol%时，带隙值略微下降到 4.45 eV。通过记录激发光谱和发射光谱，对光致发光现象进行了分析。除了宿主材料发出的明亮蓝光外，还观察到与 Dy3+ [4F9/2 → 6HJ (J=15/2, 13/2, 11/2, 9/2)] 相对应的基本发射峰。通过记录阴极荧光光谱进一步验证了发射现象，该光谱与记录的发射光谱非常相似。Judd-Ofelt 分析表明，Judd-Ofelt 强度参数 Ω2 对配体环境的变化反应更灵敏。色度分析表明，1 mol% 的国际照明委员会坐标（0.3259，0.3475）接近标准白点（0.3333，0.3333），相关色温为 5798 K。所有的实验结果都证明，合成荧光粉具有很高的潜力，可以被证明是白光应用的有力竞争者。

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引用次数: 0

Study of Curie Temperature, Ferromagnetism, and thermoelectric properties BaCo2Z4 (Z = S, Se, Te) for spintronic and energy applications 研究用于自旋电子和能源应用的 BaCo2Z4（Z = S、Se、Te）的居里温度、铁磁性和热电特性

IF 3.9 3区材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY

Materials Science and Engineering B-advanced Functional Solid-state Materials

Pub Date : 2024-09-27 DOI: 10.1016/j.mseb.2024.117733

Ghazanfar Nazir , Noura Dawas Alkhaldi , Ali Akremi , Jabir Hakami , Ahmad Ayyaz , Adeela Rehman , A.I. Aljameel , Mouna Jeridi , Imed Bukhris , Q. Mahmood

Spintronics is an emerging technology that harnesses electron spin to speed up data transfer, manipulation, and storage. In our thorough examination of BaCo₂Z₄ (Z = S, Se, Te), we have probed into electronic behaviour, Curie temperature, ferromagnetism, and thermoelectric behaviour. Our optimization analysis underscored the superior energy release of ferromagnetic states over antiferromagnetic counterparts, a finding substantiated by formation energy. We calculated spin polarization and Curie temperature using the Heisenberg model, confirming that ferromagnetism is prevalent at temperatures higher than room temperature. Including hybridization, crystal field energy, states density, band structures, exchange constants and energies, and the double exchange model, the investigation examined the complex nature of ferromagnetism. Importantly, shifting the magnetic moment away from Co and toward Ba and S/Se/Te sites revealed that electron spin, not clustering of Co’s magnetic ions, is the fundamental property of ferromagnetism. We also investigated thermoelectric metrics such as the Seebeck coefficient, conductivities, and power factor for spin (↑) and spin (↓), which helped us to understand the complex role of electron spin at high temperatures and their role in energy harvesting applications.

自旋电子学是一种新兴技术，它利用电子自旋来加速数据传输、操作和存储。在对 BaCo2Z4（Z = S、Se、Te）的深入研究中，我们探究了电子行为、居里温度、铁磁性和热电行为。我们的优化分析表明，铁磁态的能量释放优于反铁磁态，这一发现得到了形成能的证实。我们利用海森堡模型计算了自旋极化和居里温度，证实铁磁性在高于室温的温度下普遍存在。包括杂化、晶体场能、态密度、带状结构、交换常数和能量以及双交换模型在内的研究考察了铁磁性的复杂性质。重要的是，将磁矩从 Co 转移到 Ba 和 S/Se/Te 位点，揭示了铁磁性的基本特性是电子自旋，而不是 Co 的磁性离子簇。我们还研究了自旋（↑）和自旋（↓）的塞贝克系数、电导率和功率因数等热电指标，这有助于我们理解电子自旋在高温下的复杂作用及其在能量收集应用中的作用。

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引用次数: 0

Band structure engineering to improve the optical and thermoelectric properties of Rb2AgXBr6 (X=Al, In, Ga) for energy applications within DFT framework 在 DFT 框架内通过带状结构工程改善 Rb2AgXBr6（X=Al、In、Ga）的光学和热电特性，以促进能源应用

IF 3.9 3区材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY

Materials Science and Engineering B-advanced Functional Solid-state Materials

Pub Date : 2024-09-26 DOI: 10.1016/j.mseb.2024.117728

Zunash Umar , Yasir Altaf , Fahim Ahmed , Najam Ul Hassan , Mushtaq Ali , Muhammad Zulfiqar , Farhan Yousaf

In the current study, we have employed density functional theory to evaluate thermoelectric, optical and electronic properties of rubidium bromide based double perovskites. It has been found that all three compounds i.e. Rb₂AgAlBr₆, Rb₂AgGaBr₆ and Rb₂AgInBr₆ have a direct band gap and the band gap appears at Γ symmetry point. The band gap of Rb₂AgAlBr₆ = 0.92 eV and of Rb₂AgInBr₆ = 0.29 eV whereas for Rb₂AgGaBr₆ has shown bands overlapping. The merged band gap of Ga-substituted material imparts in it excellent conductivity which makes it a potential candidate for application in conducting materials. Among all Rb₂AgAlBr₆ composition showed efficient TE properties with power factor of around 3.0 x 10¹¹ W/msK² and ZT value of 0.3. The optical properties found consist of high absorption coefficients (about 10⁶ cm⁻¹), low reflectivity (around 1–15 %), and high optical conductivity (approximately 10¹⁵ sec⁻¹).

在当前的研究中，我们采用密度泛函理论评估了基于溴化铷的双包晶的热电、光学和电子特性。研究发现，Rb2AgAlBr6、Rb2AggGaBr6 和 Rb2AgInBr6 这三种化合物都具有直接带隙，并且带隙出现在 Γ 对称点上。Rb2AgAlBr6 的带隙为 0.92 eV，Rb2AgInBr6 的带隙为 0.29 eV，而 Rb2AgGaBr6 的带隙则出现了重叠。Ga 取代材料的合并带隙赋予了它极佳的导电性，使其成为应用于导电材料的潜在候选材料。在所有 Rb2AgAlBr6 成分中，它具有高效的 TE 特性，功率因数约为 3.0 x 1011 W/msK2，ZT 值为 0.3。所发现的光学特性包括高吸收系数（约 106 cm-1）、低反射率（约 1-15%）和高光导率（约 1015 sec-1）。

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引用次数: 0

Quantum enhanced Josephson junction field-effect transistors for logic applications 用于逻辑应用的量子增强型约瑟夫森结场效应晶体管

IF 3.9 3区材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY

Materials Science and Engineering B-advanced Functional Solid-state Materials

Pub Date : 2024-09-26 DOI: 10.1016/j.mseb.2024.117729

W. Pan , A.J. Muhowski , W.M. Martinez , C.L.H. Sovinec , J.P. Mendez , D. Mamaluy , W. Yu , X. Shi , K. Sapkota , S.D. Hawkins , J.F. Klem

Josephson junction field-effect transistors (JJFETs) have recently re-emerged as promising candidates for superconducting computing. For JJFETs to perform Boolean logic operations, the so-called gain factor α_R must be larger than 1. In a conventional JJFET made with a classical channel material, due to a gradual dependence of superconducting critical current on the gate bias, α_R is much smaller than 1. In this Letter, we propose a new device structure of quantum enhanced JJFETs in a zero-energy-gap InAs/GaSb heterostructure. We demonstrate that, due to an excitonic insulator quantum phase transition in this zero-gap heterostructure, the superconducting critical current displays a sharp transition as a function of gate bias, and the deduced gain factor α_R ∼ 0.06 is more than 50 times that (∼0.001) reported in a classical JJFET. Further optimization may allow achieving a gain factor larger than 1 for logic applications.

约瑟夫森结场效应晶体管（JJFET）最近再次成为超导计算的理想候选器件。在使用经典沟道材料制造的传统 JJFET 中，由于超导临界电流逐渐依赖于栅极偏压，αR 远远小于 1。在这封信中，我们提出了一种在零能隙 InAs/GaSb 异质结构中的量子增强 JJFET 的新器件结构。我们证明，由于这种零能隙异质结构中的激子绝缘体量子相变，超导临界电流显示出与栅极偏压函数相关的急剧转变，推导出的增益因子 αR ∼ 0.06 是经典 JJFET 所报告的增益因子（∼ 0.001）的 50 多倍。进一步优化可使逻辑应用的增益因子大于 1。

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引用次数: 0

Synthesis, Structural, Morphological, and Optical Properties of Promising Lead-Free Double Perovskite Na2CuBiBr6: A Sustainable Material for Photovoltaic Applications 前景看好的无铅双包晶石 Na2CuBiBr6 的合成、结构、形态和光学特性：一种用于光伏应用的可持续材料

IF 3.9 3区材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY

Materials Science and Engineering B-advanced Functional Solid-state Materials

Pub Date : 2024-09-26 DOI: 10.1016/j.mseb.2024.117732

Ahmad Ayyaz , G. Murtaza , Ahmad Usman , Ali Akremi , Muhammad Younas , Haya Alhummiany , M. Irfan , M. Qasim Shah , Hisham S.M. Abd-Rabboh , Q. Mahmood , Sadia Sharif

This work primarily focuses on synthesizing and evaluating the structure, morphology, and optical features of double perovskite Na₂CuBiBr₆ for photovoltaic devices. In the present investigation, Na₂CuBiBr₆ is created by a solution-based antisolvent recrystallization approach. A comprehensive experimental investigation is conducted on the Na₂CuBiBr₆ double perovskite, encompassing its structural configuration, morphology, and optical features. X-ray diffraction analysis verifies the creation of Na₂CuBiBr₆ double perovskite and showcases its exceptional phase stability in the cubic phase. Scanning electron microscopy reveals the presence of multidirectional crystals of Na₂CuBiBr₆ crystals. The presence of polycrystalline cubic Na₂CuBiBr₆ is confirmed using transmission electron microscopy and electron diffraction investigation. In addition, energy-dispersive X-ray spectroscopy demonstrates the consistent distribution of elements within Na₂CuBiBr₆. UV–vis spectroscopy reveals a band gap of 1.37 eV. The optical characteristics demonstrate that Na₂CuBiBr₆ exhibits a greater absorbance level and a lower reflectivity level within the visible spectrum. The results of this study suggest that the Na₂CuBiBr₆ double perovskite, which is both lead-free and environmentally benign, has significant potential for applications in photovoltaic and thermoelectric devices.

这项研究的主要重点是合成和评估用于光伏设备的双过氧化物 Na2CuBiBr6 的结构、形态和光学特征。在本研究中，Na2CuBiBr6 是通过基于溶液的反溶剂重结晶方法生成的。对 Na2CuBiBr6 双包晶石进行了全面的实验研究，包括其结构构造、形态和光学特征。X 射线衍射分析验证了 Na2CuBiBr6 双包晶的生成，并展示了其在立方相中的优异相稳定性。扫描电子显微镜显示了 Na2CuBiBr6 晶体的多向性。透射电子显微镜和电子衍射研究证实了多晶立方体 Na2CuBiBr6 的存在。此外，能量色散 X 射线光谱显示了 Na2CuBiBr6 中元素的一致分布。紫外-可见光谱显示其带隙为 1.37 eV。光学特性表明，在可见光谱中，Na2CuBiBr6 的吸收率较高，反射率较低。研究结果表明，Na2CuBiBr6 双包晶石既不含铅，又对环境无害，在光伏和热电设备中具有巨大的应用潜力。

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引用次数: 0

Sustainable synthesis of multifaceted copper oxide nanoparticles from Euphorbia tirucalli: Unveiling antimicrobial and catalytic potential 从大戟中可持续地合成多元氧化铜纳米颗粒：揭示抗菌和催化潜力

IF 3.9 3区材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY

Materials Science and Engineering B-advanced Functional Solid-state Materials

Pub Date : 2024-09-26 DOI: 10.1016/j.mseb.2024.117718

Shradhanjali Samal , Miraj Patel , Anshika Rohilla , Kirtan Chandodwala , Sonal Thakore

This work presents Euphorbia tirucalli mediated green synthesis of multi-purpose copper oxide nanoparticles (ET@CuO-NPs) exhibiting enhanced antimicrobial activity. These plant extract capped nanoparticles were characterized using sophisticated techniques such as FTIR, Raman, UV–Vis, SEM, HR-TEM, DLS, zeta potential, XPS and XRD. A uniform rod-shaped morphology was observed in HR-TEM images with size around 50 nm. Antibacterial and antifungal activity was investigated by agar well diffusion method. The bactericidal action was confirmed by zone of inhibition of 28 mm and 34 mm respectively against gram-negative and a gram-positive bacterium. The nanoparticles also show excellent antioxidant activity via free radical scavenging by DPPH. The scope of ET@CuO-NPs was extended to catalytic reduction of nitroaromatic compounds into their corresponding amino derivatives. The reduction of 4-nitrophenol, a model nitroaromatic pollutant could be completed within just 6 min with a recycling efficiency of 8 cycles. Thus, the multifaceted ET@CuO-NPs exhibited diverse therapeutic and catalytic potential.

本研究介绍了以大戟科植物为介质的多用途氧化铜纳米粒子（ET@CuO-NPs）的绿色合成，其抗菌活性得到了增强。利用傅立叶变换红外光谱（FTIR）、拉曼光谱（Raman）、紫外可见光谱（UV-Vis）、扫描电镜（SEM）、HR-TEM、DLS、ZETA电位、XPS和XRD等先进技术对这些植物提取物封端的纳米粒子进行了表征。在 HR-TEM 图像中观察到均匀的棒状形态，大小约为 50 纳米。采用琼脂井扩散法研究了抗菌和抗真菌活性。对革兰氏阴性菌和一种革兰氏阳性菌的抑菌作用分别为 28 毫米和 34 毫米。纳米粒子还通过 DPPH 清除自由基的方法显示出卓越的抗氧化活性。ET@CuO-NPs 的作用范围扩展到催化硝基芳香族化合物还原成相应的氨基衍生物。模型硝基芳香族污染物 4-硝基苯酚的还原可在短短 6 分钟内完成，循环效率高达 8 次。因此，多元 ET@CuO-NPs 具有多种治疗和催化潜力。

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引用次数: 0

Enhanced performance of GO and RGO/Y2SiO5: Sm3+ nanocomposites for supercapacitors and biosensors 增强 GO 和 RGO/Y2SiO5：Sm3+ 纳米复合材料在超级电容器和生物传感器中的性能

IF 3.9 3区材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY

Materials Science and Engineering B-advanced Functional Solid-state Materials

Pub Date : 2024-09-25 DOI: 10.1016/j.mseb.2024.117726

Nandini Robin Nadar , J. Deepak , S.C. Sharma , B.R. Radha Krushna , Augustine George , Chitathoor Sridhar , Samir Sahu , D. Veera Vanitha , I.S. Pruthviraj , H. Nagabhushana

The increasing demand for high-performance materials in energy storage and biosensing applications highlights the need for ongoing research. Traditional materials often fail to meet the required standards for specific capacitance, energy density, and selectivity. Developing advanced nanocomposites, such as reduced graphene oxide (RGO) based Y₂SiO₅:Sm³⁺ (RYSOS), seeks to overcome these limitations, providing enhanced efficiency and stability. This study synthesized RYSOS nanocomposites for supercapacitor and biosensor applications, demonstrating superior performance over graphene oxide (GO) (GYSOS). RYSOS exhibited a higher specific capacitance of 474.81 Fg⁻¹ compared to 396.68F⁻¹ for GYSOS, and an energy density of 55.55 Wh/kg versus 32.89 Wh/kg. Additionally, RYSOS electrodes showed improved capacity retention at 87.83 % and coulombic efficiency at 91.54 % after 5000 cycles. In biosensing, RYSOS-modified carbon paste electrodes achieved excellent dopamine detection at pH 7.4, with a limit of detection (LOD) of 0.8579 µM and a limit of quantification (LOQ) of 2.859 µM. The developed electrode also demonstrated high selectivity for dopamine over uric acid and maintained 90 % stability over 10 cycles. These findings underscore the potential of RYSOS nanocomposites in enhancing the performance of advanced energy storage systems and biosensors, highlighting their effectiveness in specific capacitance, energy density, and selective biosensing capabilities.

能量存储和生物传感应用对高性能材料的需求日益增长，这凸显了持续研究的必要性。传统材料往往无法满足比电容、能量密度和选择性的要求。开发先进的纳米复合材料，如基于还原氧化石墨烯（RGO）的 Y2SiO5:Sm3+ (RYSOS)，旨在克服这些限制，提高效率和稳定性。本研究合成了用于超级电容器和生物传感器应用的 RYSOS 纳米复合材料，其性能优于氧化石墨烯（GO）（GYSOS）。RYSOS 的比电容为 474.81 Fg-1，高于 GYSOS 的 396.68F-1；能量密度为 55.55 Wh/kg，高于 GYSOS 的 32.89 Wh/kg。此外，RYSOS 电极在 5000 次循环后的容量保持率为 87.83%，库仑效率为 91.54%。在生物传感方面，RYSOS 改性碳浆电极在 pH 值为 7.4 的条件下实现了出色的多巴胺检测，检测限 (LOD) 为 0.8579 µM，定量限 (LOQ) 为 2.859 µM。所开发的电极还显示出对多巴胺而非尿酸的高选择性，并在 10 次循环中保持了 90% 的稳定性。这些发现强调了 RYSOS 纳米复合材料在提高先进储能系统和生物传感器性能方面的潜力，突出了其在比电容、能量密度和选择性生物传感能力方面的有效性。

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引用次数: 0

Influence of Cr3＋ doping on oxygen evolution reaction kinetics and photoluminescence properties of ZnSnO3 nanoparticles 掺杂 Cr3＋对 ZnSnO3 纳米粒子氧进化反应动力学和光致发光特性的影响

IF 3.9 3区材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY

Materials Science and Engineering B-advanced Functional Solid-state Materials

Pub Date : 2024-09-25 DOI: 10.1016/j.mseb.2024.117685

Vishwalinga Prasad B. , Ningappa C. , H.C. Manjunatha , Y.S. Vidya , S. Manjunatha , M. Shivanna , Daruka Prasad B. , Sahana R. , R. Munirathnam , K. Manjunatha , Sheng Yun Wu

Cr^3＋ doped ZnSnO₃ nanoparticles (NPs) are synthesized by using Aloe vera mediated solution combustion method and their luminescence and oxygen evolution reaction has been investigated. The Bragg reflections of ZnSnO₃:Cr (1–9 mol%) NPs exhibits cubic structure. The addition of the dopant induces the lattice strain and peak shifting towards higher angle is observed. Apart from that no other impurity related peaks were observed. The surface morphology consists irregular sized and shaped agglomerated NPs. The EDAX spectra confirms the purity of the sample. The estimated crystallite size decreases from 33 to 26 nm whereas optical band gap increases from 2.98 to 3.18 eV with increase in dopant concentration. The photoluminescence emission spectra was recorded at excitation wavelength 250 nm shows intense blue emission. Blue emission can be attributed to defect-level emission such as oxygen vacancies and 2E

\to

4A₂ transition of Cr^3＋ ions. The CIE coordinates lies well within the blue region. The average color correlated temperature was found to be 70238 K showing cooler appearance. This might finds an application in residential and commercial lighting, street lighting, stage lighting, fitness trackers and smartwatches etc. Further, Oxygen Evolution Reaction (OER) kinetics were carried out for ZnSnO₃:Cr (0, 1, 5 and 9 mol%) NPs. the OER activity which shows the over potential of 269, 263, 256, and 365 mV for the 0, 1, 5, 9 mol% Cr^3＋ doped ZnSnO₃ NPs. The Tafel slope observed for the ZnSnO₃:Cr (0, 1, 5, and 9 mol%) samples was found to be 76, 65, 90 and 249 mV/dec, indicating a Volmer–Heyrovsky mechanism. Additionally, chronoamperometry and Electrochemical impedance spectroscopy analysis were carried out. From these findings, ZnSnO₃:Cr (1,5 mol%) NPs is an highly efficient electrocatalysts for the oxygen evolution reaction (OER). Thus, the synthesized ZnSnO₃:Cr finds an application in the field of display technology and in energy storage devices.

利用芦荟介导的溶液燃烧法合成了掺杂 Cr3＋的 ZnSnO3 纳米粒子（NPs），并对其发光和氧进化反应进行了研究。ZnSnO3:Cr (1-9 mol%) NPs 的布拉格反射呈现立方结构。掺杂剂的加入导致了晶格应变，并观察到峰值向更高角度移动。除此之外，没有观察到其他与杂质有关的峰值。表面形态包括大小和形状不规则的团聚 NPs。EDAX 图谱证实了样品的纯度。随着掺杂剂浓度的增加，估计结晶尺寸从 33 纳米减小到 26 纳米，而光带隙则从 2.98 eV 增加到 3.18 eV。在激发波长为 250 nm 时记录的光致发光发射光谱显示出强烈的蓝色发射。蓝色发射可归因于缺陷级发射，如氧空位和 Cr3＋离子的 2E → 4A2 转变。CIE 坐标位于蓝色区域内。平均色彩相关温度为 70238 K，显示出较冷的外观。这可能会应用于住宅和商业照明、街道照明、舞台照明、健身追踪器和智能手表等。此外，还对 ZnSnO3:Cr（0、1、5 和 9 摩尔%）氮氧化物进行了氧进化反应（OER）动力学研究。OER 活性显示，掺杂 0、1、5、9 摩尔% Cr3＋的 ZnSnO3 氮氧化物的过电位分别为 269、263、256 和 365 mV。在 ZnSnO3:Cr（0、1、5 和 9 摩尔%）样品中观察到的塔菲尔斜率分别为 76、65、90 和 249 mV/dec，表明这是一种 Volmer-Heyrovsky 机制。此外，还进行了时变分析和电化学阻抗谱分析。从这些研究结果来看，ZnSnO3:Cr（1.5 摩尔%）纳米粒子是一种高效的氧进化反应（OER）电催化剂。因此，合成的 ZnSnO3:Cr 可应用于显示技术和储能设备领域。

{"title":"Influence of Cr3＋ doping on oxygen evolution reaction kinetics and photoluminescence properties of ZnSnO3 nanoparticles","authors":"Vishwalinga Prasad B. , Ningappa C. , H.C. Manjunatha , Y.S. Vidya , S. Manjunatha , M. Shivanna , Daruka Prasad B. , Sahana R. , R. Munirathnam , K. Manjunatha , Sheng Yun Wu","doi":"10.1016/j.mseb.2024.117685","DOIUrl":"10.1016/j.mseb.2024.117685","url":null,"abstract":"<div><div>Cr3＋ doped ZnSnO3 nanoparticles (NPs) are synthesized by using Aloe vera mediated solution combustion method and their luminescence and oxygen evolution reaction has been investigated. The Bragg reflections of ZnSnO3:Cr (1–9 mol%) NPs exhibits cubic structure. The addition of the dopant induces the lattice strain and peak shifting towards higher angle is observed. Apart from that no other impurity related peaks were observed. The surface morphology consists irregular sized and shaped agglomerated NPs. The EDAX spectra confirms the purity of the sample. The estimated crystallite size decreases from 33 to 26 nm whereas optical band gap increases from 2.98 to 3.18 eV with increase in dopant concentration. The photoluminescence emission spectra was recorded at excitation wavelength 250 nm shows intense blue emission. Blue emission can be attributed to defect-level emission such as oxygen vacancies and 2E <math><mo>→</mo></math> 4A2 transition of Cr3＋ ions. The CIE coordinates lies well within the blue region. The average color correlated temperature was found to be 70238 K showing cooler appearance. This might finds an application in residential and commercial lighting, street lighting, stage lighting, fitness trackers and smartwatches etc. Further, Oxygen Evolution Reaction (OER) kinetics were carried out for ZnSnO3:Cr (0, 1, 5 and 9 mol%) NPs. the OER activity which shows the over potential of 269, 263, 256, and 365 mV for the 0, 1, 5, 9 mol% Cr3＋ doped ZnSnO3 NPs. The Tafel slope observed for the ZnSnO3:Cr (0, 1, 5, and 9 mol%) samples was found to be 76, 65, 90 and 249 mV/dec, indicating a Volmer–Heyrovsky mechanism. Additionally, chronoamperometry and Electrochemical impedance spectroscopy analysis were carried out. From these findings, ZnSnO3:Cr (1,5 mol%) NPs is an highly efficient electrocatalysts for the oxygen evolution reaction (OER). Thus, the synthesized ZnSnO3:Cr finds an application in the field of display technology and in energy storage devices.</div></div>","PeriodicalId":18233,"journal":{"name":"Materials Science and Engineering B-advanced Functional Solid-state Materials","volume":"310 ","pages":"Article 117685"},"PeriodicalIF":3.9,"publicationDate":"2024-09-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142319463","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

Ab-initio investigation of novel lead-free halide based Rb2CsXI6 (X = Ga, In) double perovskites: Mechanical, structural, thermoelectric, and optoelectronic potential for photovoltaics and green energy applications 基于无铅卤化物的新型 Rb2CsXI6 (X = Ga, In) 双包晶的 Ab-initio 研究：光伏和绿色能源应用的机械、结构、热电和光电潜力

IF 3.9 3区材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY

Materials Science and Engineering B-advanced Functional Solid-state Materials

Pub Date : 2024-09-25 DOI: 10.1016/j.mseb.2024.117708

Anjali Kumari , Jisha Annie Abraham , C. Sreelekshmi , Mumtaz Manzoor , Abhinav Kumar , Abhishek Kumar Mishra , Dalia Fouad , Yedluri Anil Kumar , Ramesh Sharma

In this study, the investigation of Rb₂CsXI₆ (X = Ga, In) double perovskites (DPs) utilized the full potential linearized augmented plane wave (FP-LAPW) approximation and semi-classical Boltzmann transport theory. The study aimed at exploring the electronic, optical, and transport properties of these compounds. We also confirmed the mechanical stability of these compounds by checking the Born’s stability criteria. Pugh’s ratio above 1.75 and Poisson ratio (

σ

) larger than 0.26 suggested the ductile nature of Rb₂CsXI₆ (X = Ga, In). The bandgap values were computed using PBE-GGA, TB-mBJ and TB-mBJ + SOC approximations, show that both systems maintain direct bandgaps 0.339 eV and 0.337 eV using PBE-GGA, 1.133 and 0.973 eV using GGA + mBJ, 1.011 and 0.836 eV using mBJ + SOC for Rb₂CsGaI₆ and Rb₂CsInI₆ respectively. The dielectric function, reflectivity, and absorption coefficient of the studied DPs were evaluated for the optical characteristics. Using the BoltzTraP code, the thermoelectric characteristics were calculated, with thermal (κ/τ) and electrical (σ/τ) conductivities, power factor (PF), and figure of merit (ZT) against temperature (T) and chemical potentials (μ). The high value of ZT values and highest absorption in visible region of both DPs could show promise use for a thermal and optoelectronics applications.

本研究利用全电势线性化增强平面波（FP-LAPW）近似和半经典波尔兹曼输运理论对 Rb2CsXI6（X = Ga，In）双包晶（DPs）进行了研究。研究旨在探索这些化合物的电子、光学和传输特性。我们还通过检查玻恩稳定性标准确认了这些化合物的机械稳定性。普氏比大于 1.75 和泊松比 (σ) 大于 0.26 表明 Rb2CsXI6（X = Ga、In）具有延展性。使用 PBE-GGA、TB-mBJ 和 TB-mBJ + SOC 近似方法计算的带隙值显示，使用 PBE-GGA 方法，Rb2CsGaI6 和 Rb2CsInI6 的直接带隙分别为 0.339 eV 和 0.337 eV；使用 GGA + mBJ 方法，分别为 1.133 eV 和 0.973 eV；使用 mBJ + SOC 方法，分别为 1.011 eV 和 0.836 eV。对所研究 DP 的介电函数、反射率和吸收系数进行了光学特性评估。使用 BoltzTraP 代码计算了热电特性，包括热导率（κ/τ）和电导率（σ/τ）、功率因数（PF）以及与温度（T）和化学势（μ）相关的优点系数（ZT）。两种 DP 的 ZT 值都很高，而且在可见光区域的吸收率最高，因此有望用于热学和光电子学应用。

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引用次数: 0