Solid State Communications最新文献

英文中文

High energy density and efficiency of Cobalt doped Cu3V2O8/Cu2V2O7/Cu0.4V2O5 nanoparticles for supercapacitor applications 用于超级电容器的钴掺杂Cu3V2O8/Cu2V2O7/Cu0.4V2O5纳米颗粒的高能量密度和效率

IF 2.4 4区物理与天体物理 Q3 PHYSICS, CONDENSED MATTER

Solid State Communications

Pub Date : 2025-12-22 DOI: 10.1016/j.ssc.2025.116293

G. Gowrisankar , R. Mariappan , T. Kalaivani , R. Bakkiyaraj , Suresh Perumal

This study addresses the growing demand for high-performance energy storage devices driven by the rapid advancement of portable electronics and electric mobility. Cobalt-doped multiphase copper vanadate (Cu₃V₂O₈/Cu₂V₂O₇/Cu₀.₄V₂O₅) nanostructures were synthesized using an ultrasound-assisted co-precipitation method to develop advanced pseudocapacitor electrodes. Cobalt doping different weight percentages 1, 3, 5 and 7 % was systematically optimized to improve redox activity, structural integrity, and electrochemical properties. Detailed structural analyses (XRD, XPS, FTIR, and FESEM) confirmed that Co²⁺ substitution leads to lattice distortion and phase modulation, promoting better ion diffusion and generating more electro active sites. Electrochemical measurements in a three-electrode setup revealed that the 5 wt% Co-doped sample achieved the highest specific capacitance of 450 F/g at 0.5 A/g, with excellent cycle stability retaining 95.6 % of its initial capacity after 3000 cycles surpassing undoped and other doped samples. Electrochemical impedance spectroscopy further validated the reduced charge transfer resistance in the optimally doped electrode. Overall, this work demonstrates the synergistic impact of cobalt doping in multiphase copper vanadates and presents a promising, scalable pathway for engineering next-generation supercapacitor materials with high energy storage efficiency and long-term stability.

这项研究解决了便携式电子设备和电动汽车的快速发展对高性能储能设备日益增长的需求。采用超声辅助共沉淀法合成了钴掺杂多相钒酸铜（Cu3V2O8/Cu2V2O7/Cu0.4V2O5）纳米结构，制备了先进的伪电容器电极。系统优化了钴掺杂1、3、5、7%的不同重量百分比，以提高氧化还原活性、结构完整性和电化学性能。详细的结构分析（XRD， XPS， FTIR和FESEM）证实，Co2+取代导致晶格畸变和相位调制，促进更好的离子扩散，产生更多的电活性位点。在三电极装置中进行的电化学测量表明，5 wt%共掺杂样品在0.5 a /g下获得了最高的450 F/g比电容，并且在3000次循环后保持了95.6%的初始容量，超过了未掺杂和其他掺杂样品。电化学阻抗谱进一步验证了最佳掺杂电极中电荷转移电阻的降低。总的来说，这项工作证明了钴掺杂在多相钒酸铜中的协同影响，并为设计具有高能量存储效率和长期稳定性的下一代超级电容器材料提供了一条有前途的、可扩展的途径。

{"title":"High energy density and efficiency of Cobalt doped Cu3V2O8/Cu2V2O7/Cu0.4V2O5 nanoparticles for supercapacitor applications","authors":"G. Gowrisankar , R. Mariappan , T. Kalaivani , R. Bakkiyaraj , Suresh Perumal","doi":"10.1016/j.ssc.2025.116293","DOIUrl":"10.1016/j.ssc.2025.116293","url":null,"abstract":"<div><div>This study addresses the growing demand for high-performance energy storage devices driven by the rapid advancement of portable electronics and electric mobility. Cobalt-doped multiphase copper vanadate (Cu<sub>3</sub>V<sub>2</sub>O<sub>8</sub>/Cu<sub>2</sub>V<sub>2</sub>O<sub>7</sub>/Cu<sub>0</sub>.<sub>4</sub>V<sub>2</sub>O<sub>5</sub>) nanostructures were synthesized using an ultrasound-assisted co-precipitation method to develop advanced pseudocapacitor electrodes. Cobalt doping different weight percentages 1, 3, 5 and 7 % was systematically optimized to improve redox activity, structural integrity, and electrochemical properties. Detailed structural analyses (XRD, XPS, FTIR, and FESEM) confirmed that Co<sup>2+</sup> substitution leads to lattice distortion and phase modulation, promoting better ion diffusion and generating more electro active sites. Electrochemical measurements in a three-electrode setup revealed that the 5 wt% Co-doped sample achieved the highest specific capacitance of 450 F/g at 0.5 A/g, with excellent cycle stability retaining 95.6 % of its initial capacity after 3000 cycles surpassing undoped and other doped samples. Electrochemical impedance spectroscopy further validated the reduced charge transfer resistance in the optimally doped electrode. Overall, this work demonstrates the synergistic impact of cobalt doping in multiphase copper vanadates and presents a promising, scalable pathway for engineering next-generation supercapacitor materials with high energy storage efficiency and long-term stability.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"409 ","pages":"Article 116293"},"PeriodicalIF":2.4,"publicationDate":"2025-12-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145837310","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

First-principles investigation of the physical properties of 2D LiX (X = Cl, Br, I) 二维LiX （X = Cl, Br， I）物理性质的第一性原理研究

IF 2.4 4区物理与天体物理 Q3 PHYSICS, CONDENSED MATTER

Solid State Communications

Pub Date : 2025-12-20 DOI: 10.1016/j.ssc.2025.116291

Saman Sarkawt Jaafar , Dlear Rafiq Saber , Nzar Rauf Abdullah

Two-dimensional (2D) lithium halides (LiX, X = Cl, Br, I) are investigated through density functional theory (DFT) and ab-initio molecular dynamics (AIMD) to show the interplay between structure and functionality. It is found that non-magnetic LiX structures are stable both dynamically and thermally, yet their geometries deviate from perfect planarity: LiI is the most buckled, LiBr intermediate, and LiCl lowest buckled structure. This progression in planar buckling mirrors their electronic behavior, as the narrowing of the band gap correlates with increasing planar buckling and decreasing halogen electronegativity. Spin–orbit coupling effect is also considered and realized that it reduces the band gaps because of splitting and shifting the energy bands in the conduction and valence band edge. Thermal analysis shows that LiI reaches the largest heat capacity, a consequence of degenerate both acoustic and optical phonon modes. On the optical side, absorption edges are halogen-dependent, with LiI extending into the near-UV and LiCl/LiBr centered in the mid-UV region. The interplay between planar buckling, halogen’s atomic size, and electronegativity governs the physical behavior of LiX, making these materials promising for future optoelectronic applications.

利用密度泛函理论（DFT）和从头算分子动力学（AIMD）研究了二维（2D）卤化锂（LiX, X = Cl, Br， I）的结构与功能之间的相互作用。发现非磁性LiX结构在动力学和热性能上都是稳定的，但它们的几何形状偏离了完美的平面度：LiI是屈曲度最大的结构，LiBr是中间结构，而LiCl是最低屈曲结构。这种平面屈曲的进展反映了它们的电子行为，因为带隙的缩小与平面屈曲的增加和卤素电负性的降低相关。还考虑并实现了自旋轨道耦合效应，它通过在导带和价带边缘进行能带的分裂和移位来减小带隙。热分析表明LiI达到最大的热容，这是声学和光学声子模式简并的结果。在光学方面，吸收边缘与卤素相关，LiI延伸到近紫外区，LiCl/LiBr集中在中紫外区。平面屈曲、卤素的原子尺寸和电负性之间的相互作用决定了LiX的物理行为，使这些材料在未来的光电应用中具有前景。

{"title":"First-principles investigation of the physical properties of 2D LiX (X = Cl, Br, I)","authors":"Saman Sarkawt Jaafar , Dlear Rafiq Saber , Nzar Rauf Abdullah","doi":"10.1016/j.ssc.2025.116291","DOIUrl":"10.1016/j.ssc.2025.116291","url":null,"abstract":"<div><div>Two-dimensional (2D) lithium halides (LiX, X = Cl, Br, I) are investigated through density functional theory (DFT) and ab-initio molecular dynamics (AIMD) to show the interplay between structure and functionality. It is found that non-magnetic LiX structures are stable both dynamically and thermally, yet their geometries deviate from perfect planarity: LiI is the most buckled, LiBr intermediate, and LiCl lowest buckled structure. This progression in planar buckling mirrors their electronic behavior, as the narrowing of the band gap correlates with increasing planar buckling and decreasing halogen electronegativity. Spin–orbit coupling effect is also considered and realized that it reduces the band gaps because of splitting and shifting the energy bands in the conduction and valence band edge. Thermal analysis shows that LiI reaches the largest heat capacity, a consequence of degenerate both acoustic and optical phonon modes. On the optical side, absorption edges are halogen-dependent, with LiI extending into the near-UV and LiCl/LiBr centered in the mid-UV region. The interplay between planar buckling, halogen’s atomic size, and electronegativity governs the physical behavior of LiX, making these materials promising for future optoelectronic applications.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"409 ","pages":"Article 116291"},"PeriodicalIF":2.4,"publicationDate":"2025-12-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145837388","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Influence of 2 MeV electron irradiation on the band gap of TlGaS2 and TlGaSe2 single crystals 2mev电子辐照对TlGaS2和TlGaS2单晶带隙的影响

IF 2.4 4区物理与天体物理 Q3 PHYSICS, CONDENSED MATTER

Solid State Communications

Pub Date : 2025-12-19 DOI: 10.1016/j.ssc.2025.116290

S. Kh. Umarov , N.Z. Gasanov , F.К. Khallokov , Z.M. Narzullayeva , A.A. Ahadov

The influence of 2 MeV electron irradiation on the optical band gap of TlGaS₂ and TlGaSe₂ layered single crystals was systematically examined. High-purity crystals were grown using the Bridgman–Stockbarger technique and irradiated with electron fluences up to 1 × 10¹⁶ e/cm². Room-temperature optical absorption spectra were analyzed, and the band gap (

E_{g}

) values were extracted using the Tauc method from the linear regions of (αhν)² versus photon energy. Irradiation was found to induce a measurable widening of the band gap in both compounds: for TlGaS₂,

E_{g}

increased from 2.517 to 2.537 eV, whereas for TlGaSe₂ it increased more significantly, from 2.036 to 2.108 eV. The observed behavior is attributed to irradiation-driven lattice relaxation and a reduction in dislocation density, which together result in slight lattice compression and modifications to the electronic band structure. These results provide new insight into the mechanisms governing radiation-induced changes in layered AIII–BIII–C₂VI semiconductors and highlight the relevance of TlGaS₂ and TlGaSe₂ for radiation-tolerant optoelectronic applications.

系统地研究了2mev电子辐照对TlGaS2和TlGaSe2层状单晶光学带隙的影响。使用Bridgman-Stockbarger技术培养高纯度晶体，并用高达1 × 1016 e/cm2的电子辐照。分析了室温光吸收光谱，利用Tauc方法从（αhν）2与光子能量的线性区域提取了带隙（Eg）值。辐照后，两种化合物的带隙都明显变宽：TlGaS2的Eg从2.517 eV增加到2.537 eV，而TlGaSe2的Eg从2.036 eV增加到2.108 eV。观察到的行为归因于辐照驱动的晶格松弛和位错密度的降低，两者共同导致轻微的晶格压缩和电子能带结构的改变。这些结果为层状AIII-BIII-C2VI半导体中辐射诱导变化的机制提供了新的见解，并强调了TlGaS2和TlGaS2在耐辐射光电应用中的相关性。

{"title":"Influence of 2 MeV electron irradiation on the band gap of TlGaS2 and TlGaSe2 single crystals","authors":"S. Kh. Umarov , N.Z. Gasanov , F.К. Khallokov , Z.M. Narzullayeva , A.A. Ahadov","doi":"10.1016/j.ssc.2025.116290","DOIUrl":"10.1016/j.ssc.2025.116290","url":null,"abstract":"<div><div>The influence of 2 MeV electron irradiation on the optical band gap of TlGaS<sub>2</sub> and TlGaSe<sub>2</sub> layered single crystals was systematically examined. High-purity crystals were grown using the Bridgman–Stockbarger technique and irradiated with electron fluences up to 1 × 10<sup>16</sup> e/cm<sup>2</sup>. Room-temperature optical absorption spectra were analyzed, and the band gap (<span><math><mrow><msub><mi>E</mi><mi>g</mi></msub></mrow></math></span>) values were extracted using the Tauc method from the linear regions of (αhν)<sup>2</sup> versus photon energy. Irradiation was found to induce a measurable widening of the band gap in both compounds: for TlGaS<sub>2</sub>, <span><math><mrow><msub><mi>E</mi><mi>g</mi></msub></mrow></math></span> increased from 2.517 to 2.537 eV, whereas for TlGaSe<sub>2</sub> it increased more significantly, from 2.036 to 2.108 eV. The observed behavior is attributed to irradiation-driven lattice relaxation and a reduction in dislocation density, which together result in slight lattice compression and modifications to the electronic band structure. These results provide new insight into the mechanisms governing radiation-induced changes in layered AIII–BIII–C<sub>2</sub>VI semiconductors and highlight the relevance of TlGaS<sub>2</sub> and TlGaSe<sub>2</sub> for radiation-tolerant optoelectronic applications.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"409 ","pages":"Article 116290"},"PeriodicalIF":2.4,"publicationDate":"2025-12-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145797294","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Research on the interpretability of high entropy alloy phase structure prediction based on data-driven 基于数据驱动的高熵合金相结构预测可解释性研究

IF 2.4 4区物理与天体物理 Q3 PHYSICS, CONDENSED MATTER

Solid State Communications

Pub Date : 2025-12-19 DOI: 10.1016/j.ssc.2025.116287

Fei Zhao , Sida Gao

Solid solution strengthening is a key mechanism in the compositional design of high entropy alloys (HEAs), where the mechanical performance is governed by the stability and uniformity of solid-solution phases (SSP). Accurate identification of SSP structures is therefore essential for optimizing alloy compositions and enabling property-oriented design, yet conventional trial-and-error strategies are inefficient and often entail substantial experimental cost. To address this limitation, this study introduces a machine learning assisted approach to HEAs design. A feature pool containing 32 alloy descriptors was constructed, and a random forest (RF) model was developed to classify and predict SSP and non-solid-solution phases (NSSP). After hyperparameter optimization through cross-validation, the model achieved an excellent F1-score of 0.96 on the independent test set, significantly outperforming traditional methods. SHAP-based interpretability analysis further quantified the influence of each descriptor, revealing that the atomic radius difference (δR) and valence electron concentration difference (δVEC) suppress SSP formation, whereas mixing enthalpy (ΔH_mix) promotes the stabilization of SSP structures.

固溶体强化是高熵合金（HEAs）成分设计中的一个关键机制，其力学性能取决于固溶相（SSP）的稳定性和均匀性。因此，精确识别SSP结构对于优化合金成分和实现以性能为导向的设计至关重要，但传统的试错策略效率低下，而且往往需要大量的实验成本。为了解决这一限制，本研究引入了一种机器学习辅助HEAs设计方法。构建了包含32个合金描述符的特征池，并建立了随机森林（RF）模型对SSP和非固溶相（NSSP）进行分类和预测。经过交叉验证的超参数优化，模型在独立测试集上获得了0.96的优异f1分数，显著优于传统方法。基于shap的可解释性分析进一步量化了每个描述符的影响，发现原子半径差（δR）和价电子浓度差（δVEC）抑制了SSP的形成，而混合焓（ΔHmix）促进了SSP结构的稳定。

{"title":"Research on the interpretability of high entropy alloy phase structure prediction based on data-driven","authors":"Fei Zhao , Sida Gao","doi":"10.1016/j.ssc.2025.116287","DOIUrl":"10.1016/j.ssc.2025.116287","url":null,"abstract":"<div><div>Solid solution strengthening is a key mechanism in the compositional design of high entropy alloys (HEAs), where the mechanical performance is governed by the stability and uniformity of solid-solution phases (SSP). Accurate identification of SSP structures is therefore essential for optimizing alloy compositions and enabling property-oriented design, yet conventional trial-and-error strategies are inefficient and often entail substantial experimental cost. To address this limitation, this study introduces a machine learning assisted approach to HEAs design. A feature pool containing 32 alloy descriptors was constructed, and a random forest (RF) model was developed to classify and predict SSP and non-solid-solution phases (NSSP). After hyperparameter optimization through cross-validation, the model achieved an excellent <em>F</em>1-<em>score</em> of 0.96 on the independent test set, significantly outperforming traditional methods. SHAP-based interpretability analysis further quantified the influence of each descriptor, revealing that the atomic radius difference (<em>δR</em>) and valence electron concentration difference (<em>δVEC</em>) suppress SSP formation, whereas mixing enthalpy (Δ<em>H</em><sub>mix</sub>) promotes the stabilization of SSP structures.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"409 ","pages":"Article 116287"},"PeriodicalIF":2.4,"publicationDate":"2025-12-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145837389","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Magnetic phase transition and magnetocaloric effects in antiferromagnetic DyAgGe intermetallic compound 反铁磁DyAgGe金属间化合物的磁相变和磁热效应

IF 2.4 4区物理与天体物理 Q3 PHYSICS, CONDENSED MATTER

Solid State Communications

Pub Date : 2025-12-18 DOI: 10.1016/j.ssc.2025.116289

Wenchang Zhang, Jiameng Xu, Zhaoxing Wang, Yikun Zhang

In this work, we fabricated the single-phased DyAgGe intermetallic compound and experimentally determined its crystal structure, magnetic phase transition (MPT) and magnetocaloric properties. Our studies indicated that the DyAgGe intermetallic compound crystallizes in a hexagonal ZrNiAl-type (space group of P-62m) structure and shows antiferromagnetic ordering below T_N of 13.5 K. Moderate conventional cryogenic magnetocaloric effect (MCE) in DyAgGe intermetallic compound together with inverse MCE have been observed which are attributed to its unique field-aligned first-order type MPT from antiferromagnetic ground state to ferromagnetic-like state. The MCE parameters of maximum magnetic entropy change and relative cooling power/refrigerant capacity (magnetic field variation of 0–70 kOe) for DyAgGe intermetallic compound are deduced to be 7.26 J/kgK and 211.3/148.8 J/kg, respectively.

本文制备了单相DyAgGe金属间化合物，并对其晶体结构、磁相变（MPT）和磁热性能进行了实验测定。我们的研究表明，DyAgGe金属间化合物结晶为六方zrnial型（P-62m空间群）结构，并在13.5 K的TN以下表现出反铁磁有序。DyAgGe金属间化合物具有从反铁磁基态向类铁磁态转变的独特的一阶场向MPT，因此在该化合物中观察到适度的常规低温磁热效应（MCE）和逆低温磁热效应。得到DyAgGe金属间化合物的最大磁熵变化和相对冷却功率/制冷剂容量（0 ~ 70 kOe磁场变化）的MCE参数分别为7.26 J/kgK和211.3/148.8 J/kg。

引用次数: 0

Crystallization behavior prediction: A quest to design efficient polymers for organic solar cells 结晶行为预测：为有机太阳能电池设计高效聚合物的探索

IF 2.4 4区物理与天体物理 Q3 PHYSICS, CONDENSED MATTER

Solid State Communications

Pub Date : 2025-12-18 DOI: 10.1016/j.ssc.2025.116288

Nada Alfryyan , Muhammad Ramzan Saeed Ashraf Janjua , Rashid Iqbal , Khadijah Mohammedsaleh Katubi , M.S. Al-Buriahi

In this study, the crystallization tendency of polymers was predicted using machine learning. The crystallization tendency of these polymers was predicted using a fast machine learning algorithm and a large polymer library. Generated library of polymers is visualized and analyzed. In order to find closely related structures with a higher crystallization tendency, clustering analysis was also carried out on a subset of polymers. The synthetic accessibility score of the designed polymers is predicted to provide insights into the characteristic property-directed synthesis ability of the proposed materials.

在这项研究中，使用机器学习预测了聚合物的结晶倾向。利用快速机器学习算法和大型聚合物库预测了这些聚合物的结晶倾向。生成的聚合物库可视化和分析。为了找到具有较高结晶倾向的密切相关结构，还对聚合物子集进行了聚类分析。所设计的聚合物的合成可及性分数被预测为所提出材料的特征属性导向合成能力提供见解。

引用次数: 0

Combustion-assisted Green Synthesised Znx-Mg(1-x)O nanoparticles for optical and electrochemical applications 燃烧辅助绿色合成Znx-Mg(1-x)O纳米粒子的光学和电化学应用

IF 2.4 4区物理与天体物理 Q3 PHYSICS, CONDENSED MATTER

Solid State Communications

Pub Date : 2025-12-17 DOI: 10.1016/j.ssc.2025.116279

Kiran Kumar M. C. , Santhosh Kumar M. V. , Kirthan B. R. , Thriveni M. G. , Vinay Parol , Vinayaka Patil A. B. , Madhu S.

Zinc-doped magnesium oxide nanoparticles (Zn_xMg_1−xO, x = 0, 0.25, 0.5, 0.75) were synthesized via a green combustion route using lemon juice as a natural fuel to achieve eco-friendly and cost-effective fabrication. Rietveld-refined X-ray diffraction confirmed the formation of a cubic MgO phase with secondary ZnO phases emerging at higher ‘Zn’ contents (x ≥ 0.5). Increasing Zn²⁺ ion addition induced a systematic reduction in lattice parameters, an increase in crystallite size from 16.4 to 41 nm, and an increase in lattice strain (up to 0.37 %), demonstrating strong composition–structure correlations. SEM–EDS analysis revealed nearly spherical, uniformly distributed nanoparticles with accurate Zn/Mg stoichiometry. XPS analysis (x = 0.75) confirms the successful incorporation of Zn²⁺ into the MgO lattice. The Zn 2p, Mg 1s, and O 1s binding energy shifts indicate Zn–O–Mg bond formation and oxygen vacancy generation. The FT-IR spectra reflect that the prominent stretching of Metal-Oxygen bonds takes place within the fingerprint region (≈441 cm⁻¹ to 457 cm⁻¹). UV–DRS spectra indicated bandgap narrowing from 3.45 to 2.86 eV with increased Zn²⁺ incorporation, while photoluminescence studies exhibited broad visible emissions spanning 420–620 nm. The CIE chromaticity diagram 1931 approached the characteristics of near-white light. Electrochemical impedance spectroscopy and cyclic voltammetry confirmed pseudo-capacitive behaviour, characterised by low charge transfer resistance and high cycling stability, suggesting potential applications in LEDs and energy storage devices. This work establishes a direct structure–property–application correlation for Zn-MgO nanoparticles synthesized via a sustainable green route.

以柠檬汁为天然燃料，采用绿色燃烧方法合成了掺杂锌的氧化镁纳米颗粒（ZnxMg1−xO, x = 0,0.25, 0.5, 0.75），实现了环保和经济的制备。Rietveld-refined x射线衍射证实，在较高的“Zn”含量（x≥0.5）下，形成了立方MgO相和次级ZnO相。Zn2+离子添加量的增加导致晶格参数的系统性降低，晶体尺寸从16.4 nm增加到41 nm，晶格应变增加（高达0.37%），显示出强的成分-结构相关性。SEM-EDS分析显示，纳米颗粒接近球形，分布均匀，具有精确的Zn/Mg化学计量。XPS分析（x = 0.75）证实Zn2+成功结合到MgO晶格中。Zn 2p、mg1s和o1s结合能的变化表明Zn - O - Mg键的形成和氧空位的产生。FT-IR光谱显示，金属-氧键的拉伸发生在指纹区（≈441 cm−1 ~ 457 cm−1）。UV-DRS光谱显示，随着Zn2+掺入量的增加，带隙从3.45 eV缩小到2.86 eV，而光致发光研究显示出420-620 nm的宽可见发射。1931年CIE色度图接近于近白光的特征。电化学阻抗谱和循环伏安法证实了伪电容行为，其特征是低电荷转移电阻和高循环稳定性，表明在led和储能器件中的潜在应用。本工作建立了通过可持续绿色路线合成的锌氧化镁纳米颗粒的直接结构-性能-应用相关性。

{"title":"Combustion-assisted Green Synthesised Znx-Mg(1-x)O nanoparticles for optical and electrochemical applications","authors":"Kiran Kumar M. C. , Santhosh Kumar M. V. , Kirthan B. R. , Thriveni M. G. , Vinay Parol , Vinayaka Patil A. B. , Madhu S.","doi":"10.1016/j.ssc.2025.116279","DOIUrl":"10.1016/j.ssc.2025.116279","url":null,"abstract":"<div><div>Zinc-doped magnesium oxide nanoparticles (Zn<sub><em>x</em></sub>Mg<sub>1−<em>x</em></sub>O, <em>x</em> = 0, 0.25, 0.5, 0.75) were synthesized via a green combustion route using lemon juice as a natural fuel to achieve eco-friendly and cost-effective fabrication. Rietveld-refined X-ray diffraction confirmed the formation of a cubic MgO phase with secondary ZnO phases emerging at higher ‘Zn’ contents (x ≥ 0.5). Increasing Zn<sup>2+</sup> ion addition induced a systematic reduction in lattice parameters, an increase in crystallite size from 16.4 to 41 nm, and an increase in lattice strain (up to 0.37 %), demonstrating strong composition–structure correlations. SEM–EDS analysis revealed nearly spherical, uniformly distributed nanoparticles with accurate Zn/Mg stoichiometry. XPS analysis (<em>x</em> = 0.75) confirms the successful incorporation of Zn<sup>2+</sup> into the MgO lattice. The Zn 2p, Mg 1s, and O 1s binding energy shifts indicate Zn–O–Mg bond formation and oxygen vacancy generation. The FT-IR spectra reflect that the prominent stretching of Metal-Oxygen bonds takes place within the fingerprint region (≈441 cm<sup>−1</sup> to 457 cm<sup>−1</sup>). UV–DRS spectra indicated bandgap narrowing from 3.45 to 2.86 eV with increased Zn<sup>2+</sup> incorporation, while photoluminescence studies exhibited broad visible emissions spanning 420–620 nm. The CIE chromaticity diagram 1931 approached the characteristics of near-white light. Electrochemical impedance spectroscopy and cyclic voltammetry confirmed pseudo-capacitive behaviour, characterised by low charge transfer resistance and high cycling stability, suggesting potential applications in LEDs and energy storage devices. This work establishes a direct structure–property–application correlation for Zn-MgO nanoparticles synthesized via a sustainable green route.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"409 ","pages":"Article 116279"},"PeriodicalIF":2.4,"publicationDate":"2025-12-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145837312","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

NSRGO/PDPA supported PdPb alloy nanoparticles: Electrocatalyst for methanol oxidation NSRGO/PDPA负载的PdPb合金纳米颗粒：甲醇氧化电催化剂

IF 2.4 4区物理与天体物理 Q3 PHYSICS, CONDENSED MATTER

Solid State Communications

Pub Date : 2025-12-16 DOI: 10.1016/j.ssc.2025.116286

Pavithra Bharathi Sundararajan, Francklin Philips Muthukrishnan

We delineate a simple methodology for the synthesis of N/S-doped reduced graphene oxide-polydiphenylamine (NSRGO/PDPA) supported palladium-lead (PdPb) alloy nanoparticles (NPs) electrocatalysts with different loadings of Pd and Pb via a facile chemical reduction of mixed metal salt precursors using sodium borohydride and starch as the reducing and capping agents, respectively to hamper aggregation of PdPb alloy NPs. The inherent meritorious properties of NSRGO and PDPA were employed for the preparation of a robust support matrix to anchor as well as to improve the efficacy of the PdPb alloy NPs. The electrocatalytic performance of the electrocatalysts (Pd/PdPb-NSRGO/PDPA) has been examined towards methanol oxidation in aqueous NaOH solution. Field emission scanning electron microscopy, transmission electron microscopy, energy dispersive X-ray spectroscopy, elemental mapping, X-ray photoelectron spectroscopy and X-ray diffraction analysis were used to study the characteristics of the electrocatalysts. The performance of electrocatalysts toward the electro-oxidation methanol in 1 M NaOH were investigated by various electroanalytical techniques. Among the Pd/PdPb electrocatalysts, PdPb(1:1) displayed better electrocatalytic activity and stability/durability towards poisoning. The results revealed that the morphology of PdPb alloy NPs, synergism of N/S-doped RGO, intrinsic properties of PDPA and included Pb into Pd lattice contributes to the electrocatalytic efficiency of the electrocatalysts. Specifically, the presence of Pb content in Pd lattice and the amine (-NH₂) groups of PDPA chain have pivotal roles in regulating/modifying the size/shape of the PdPb alloy NPs onto NSRGO/PDPA support matrix.

我们描述了一种简单的方法来合成N/ s掺杂的还原性氧化石墨烯-聚二苯胺（NSRGO/PDPA）负载的钯铅（PdPb）合金纳米颗粒（NPs）电催化剂，这些纳米颗粒具有不同的Pd和Pb负载，通过使用硼氢化钠和淀粉作为还原剂和封盖剂对混合金属盐前驱体进行化学还原，分别抑制PdPb合金NPs的聚集。利用NSRGO和PDPA固有的优良性能制备了坚固的支撑基质来锚定PdPb合金NPs，并提高了其效能。研究了Pd/PdPb-NSRGO/PDPA电催化剂对NaOH水溶液中甲醇氧化的电催化性能。采用场发射扫描电镜、透射电镜、能量色散x射线能谱、元素映射、x射线光电子能谱和x射线衍射分析对电催化剂的特性进行了研究。采用各种电分析技术研究了电催化剂在1m NaOH溶液中电氧化甲醇的性能。在Pd/PdPb电催化剂中，PdPb（1:1）表现出较好的电催化活性和中毒稳定性/持久性。结果表明，PdPb合金NPs的形貌、N/ s掺杂RGO的协同作用、PDPA的固有性质和含铅Pd晶格对电催化剂的电催化效率有重要影响。具体来说，Pd晶格中Pb含量的存在和PDPA链上胺（-NH2）基团的存在对NSRGO/PDPA载体基质上PdPb合金NPs的大小/形状的调节/改变起关键作用。

{"title":"NSRGO/PDPA supported PdPb alloy nanoparticles: Electrocatalyst for methanol oxidation","authors":"Pavithra Bharathi Sundararajan, Francklin Philips Muthukrishnan","doi":"10.1016/j.ssc.2025.116286","DOIUrl":"10.1016/j.ssc.2025.116286","url":null,"abstract":"<div><div>We delineate a simple methodology for the synthesis of N/S-doped reduced graphene oxide-polydiphenylamine (NSRGO/PDPA) supported palladium-lead (PdPb) alloy nanoparticles (NPs) electrocatalysts with different loadings of Pd and Pb via a facile chemical reduction of mixed metal salt precursors using sodium borohydride and starch as the reducing and capping agents, respectively to hamper aggregation of PdPb alloy NPs. The inherent meritorious properties of NSRGO and PDPA were employed for the preparation of a robust support matrix to anchor as well as to improve the efficacy of the PdPb alloy NPs. The electrocatalytic performance of the electrocatalysts (Pd/PdPb-NSRGO/PDPA) has been examined towards methanol oxidation in aqueous NaOH solution. Field emission scanning electron microscopy, transmission electron microscopy, energy dispersive X-ray spectroscopy, elemental mapping, X-ray photoelectron spectroscopy and X-ray diffraction analysis were used to study the characteristics of the electrocatalysts. The performance of electrocatalysts toward the electro-oxidation methanol in 1 M NaOH were investigated by various electroanalytical techniques. Among the Pd/PdPb electrocatalysts, PdPb(1:1) displayed better electrocatalytic activity and stability/durability towards poisoning. The results revealed that the morphology of PdPb alloy NPs, synergism of N/S-doped RGO, intrinsic properties of PDPA and included Pb into Pd lattice contributes to the electrocatalytic efficiency of the electrocatalysts. Specifically, the presence of Pb content in Pd lattice and the amine (-NH<sub>2</sub>) groups of PDPA chain have pivotal roles in regulating/modifying the size/shape of the PdPb alloy NPs onto NSRGO/PDPA support matrix.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"409 ","pages":"Article 116286"},"PeriodicalIF":2.4,"publicationDate":"2025-12-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145797245","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Friedel oscillations induced by point impurity in Dirac semimetal 狄拉克半金属中点杂质诱导的弗里德尔振荡

IF 2.4 4区物理与天体物理 Q3 PHYSICS, CONDENSED MATTER

Solid State Communications

Pub Date : 2025-12-12 DOI: 10.1016/j.ssc.2025.116283

Benhu Zhou , Benliang Zhou

We study the mechanism of the point impurity scattering in the Dirac semimetal (DSM). By adopting the Green’s function combined the

T

-matrix approximation, we calculate the local density of states (LDOS) in the momentum and real spaces near the point impurity. We find that the pattern of the LDOS in the momentum space well reflects the shape of the Fermi surface. It appears one concentric contour located at the center, corresponding to the largest scattering on the Fermi surface. The LDOS oscillations in the real space is evaluated numerically and analytically to certain extent to better understand the physical mechanisms, respectively, with the well agreement of the results from both methods. The LDOS oscillations can be well fitted by a

x^{- 1}

power-law decay envelop function, consistent with that observed in graphene with the semimetallic phase, attributed from the similar linear dispersion. Our findings can be tested by the scanning tunneling microscope in experiment, also provide a deeper understanding of the DSM.

研究了狄拉克半金属中杂质点散射的机理。采用格林函数结合t矩阵近似，计算了杂质点附近动量空间和实空间中的局域态密度（LDOS）。我们发现LDOS在动量空间中的模式很好地反映了费米曲面的形状。它在中心出现一个同心轮廓，对应于费米表面上最大的散射。为了更好地理解LDOS振荡的物理机制，分别在一定程度上对LDOS振荡进行了数值分析和分析，结果与两种方法的结果吻合较好。LDOS振荡可以通过x−1幂律衰减包络函数很好地拟合，与在半金属相石墨烯中观察到的结果一致，归因于类似的线性色散。我们的发现可以通过扫描隧道显微镜在实验中进行验证，也为DSM提供了更深入的了解。

{"title":"Friedel oscillations induced by point impurity in Dirac semimetal","authors":"Benhu Zhou , Benliang Zhou","doi":"10.1016/j.ssc.2025.116283","DOIUrl":"10.1016/j.ssc.2025.116283","url":null,"abstract":"<div><div>We study the mechanism of the point impurity scattering in the Dirac semimetal (DSM). By adopting the Green’s function combined the <span><math><mi>T</mi></math></span>-matrix approximation, we calculate the local density of states (LDOS) in the momentum and real spaces near the point impurity. We find that the pattern of the LDOS in the momentum space well reflects the shape of the Fermi surface. It appears one concentric contour located at the center, corresponding to the largest scattering on the Fermi surface. The LDOS oscillations in the real space is evaluated numerically and analytically to certain extent to better understand the physical mechanisms, respectively, with the well agreement of the results from both methods. The LDOS oscillations can be well fitted by a <span><math><msup><mrow><mi>x</mi></mrow><mrow><mo>−</mo><mn>1</mn></mrow></msup></math></span> power-law decay envelop function, consistent with that observed in graphene with the semimetallic phase, attributed from the similar linear dispersion. Our findings can be tested by the scanning tunneling microscope in experiment, also provide a deeper understanding of the DSM.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"409 ","pages":"Article 116283"},"PeriodicalIF":2.4,"publicationDate":"2025-12-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145748819","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Analyzing the influence of thermal energy on the stability diagram and operating conditions of quantum dots operating at finite temperatures 分析了热能对量子点在有限温度下工作的稳定性图和工作条件的影响

IF 2.4 4区物理与天体物理 Q3 PHYSICS, CONDENSED MATTER

Solid State Communications

Pub Date : 2025-12-12 DOI: 10.1016/j.ssc.2025.116285

Ali Moulhim , Ali A. Khairbek

The influence of temperature on the stability of quantum dots was analyzed via the constant interaction model (CIM). Modified equations are presented to construct stability diagrams for QD-based devices operating at finite temperatures. Furthermore, operating conditions as a function of temperature have been derived to enable precise control of electron tunnelling into and out of the quantum dot. These findings are applicable to all confined systems, providing a framework for the stable operation of single-electron transistors, quantum information architectures, and optoelectronic devices under finite-temperature conditions.

利用恒定相互作用模型分析了温度对量子点稳定性的影响。提出了在有限温度下工作的基于量子点的器件的稳定性图的修正方程。此外，作为温度函数的操作条件已经导出，从而能够精确控制电子隧穿进出量子点。这些发现适用于所有受限系统，为单电子晶体管、量子信息架构和光电子器件在有限温度条件下的稳定运行提供了一个框架。

引用次数: 0

首页上一页

下一页尾页

类型

全部化学•材料生命科学医学物理工程技术环境•农林材料科学地球科学法学管理学化学环境科学与生态学计算机科学教育学经济学农林科学人文科学生物学数学物理与天体物理心理学综合性期刊其他工业工程理学历史学农学文学信息工程

数据库

全部 ACS Publications Elsevier ieeexplore Springer The Royal Society of Chemistry Wiley

期刊

Solid State Communications

全部 Acc. Chem. Res. ACS Applied Bio Materials ACS Appl. Electron. Mater. ACS Appl. Energy Mater. ACS Appl. Mater. Interfaces ACS Appl. Nano Mater. ACS Appl. Polym. Mater. ACS BIOMATER-SCI ENG ACS Catal. ACS Cent. Sci. ACS Chem. Biol. ACS Chemical Health & Safety ACS Chem. Neurosci. ACS Comb. Sci. ACS Earth Space Chem. ACS Energy Lett. ACS Infect. Dis. ACS Macro Lett. ACS Mater. Lett. ACS Med. Chem. Lett. ACS Nano ACS Omega ACS Photonics ACS Sens. ACS Sustainable Chem. Eng. ACS Synth. Biol. Anal. Chem. BIOCHEMISTRY-US Bioconjugate Chem. BIOMACROMOLECULES Chem. Res. Toxicol. Chem. Rev. Chem. Mater. CRYST GROWTH DES ENERG FUEL Environ. Sci. Technol. Environ. Sci. Technol. Lett. Eur. J. Inorg. Chem. IND ENG CHEM RES Inorg. Chem. J. Agric. Food. Chem. J. Chem. Eng. Data J. Chem. Educ. J. Chem. Inf. Model. J. Chem. Theory Comput. J. Med. Chem. J. Nat. Prod. J PROTEOME RES J. Am. Chem. Soc. LANGMUIR MACROMOLECULES Mol. Pharmaceutics Nano Lett. Org. Lett. ORG PROCESS RES DEV ORGANOMETALLICS J. Org. Chem. J. Phys. Chem. J. Phys. Chem. A J. Phys. Chem. B J. Phys. Chem. C J. Phys. Chem. Lett. Analyst Anal. Methods Biomater. Sci. Catal. Sci. Technol. Chem. Commun. Chem. Soc. Rev. CHEM EDUC RES PRACT CRYSTENGCOMM Dalton Trans. Energy Environ. Sci. ENVIRON SCI-NANO ENVIRON SCI-PROC IMP ENVIRON SCI-WAT RES Faraday Discuss. Food Funct. Green Chem. Inorg. Chem. Front. Integr. Biol. J. Anal. At. Spectrom. J. Mater. Chem. A J. Mater. Chem. B J. Mater. Chem. C Lab Chip Mater. Chem. Front. Mater. Horiz. MEDCHEMCOMM Metallomics Mol. Biosyst. Mol. Syst. Des. Eng. Nanoscale Nanoscale Horiz. Nat. Prod. Rep. New J. Chem. Org. Biomol. Chem. Org. Chem. Front. PHOTOCH PHOTOBIO SCI PCCP Polym. Chem.

﹀