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Effect of Se substitution on thermal transport properties of spinel CuIr2(S1-xSex)4 Se取代对尖晶石CuIr2(S1-xSex)热输运性能的影响
IF 2.4 4区 物理与天体物理 Q3 PHYSICS, CONDENSED MATTER Pub Date : 2026-04-01 Epub Date: 2026-02-08 DOI: 10.1016/j.ssc.2026.116348
Kenta Hashimoto, Suguru Kitani, Hitoshi Kawaji
We have investigated the thermal transport properties of CuIr2(S1-xSex)4 (0 ≤ x ≤ 1.0). Heat capacity (CP) analysis shows that Ir dimers with short-range order remain as nanodomains within the matrix, with a fraction of approximately 20% in the intermediate composition range (0.3 ≤ x ≤ 0.7). The peak of the phonon thermal conductivity (κph) at low temperatures exhibits a minimum at x = 0.7, rather than at x = 0.5, where the effect of point defect scattering is expected to be maximum. This behavior may be attributed to the increase in the interface density between the Ir dimer nanodomains and the matrix with an increase in Se substitution. Furthermore, the phonon relaxation time (τ) at 300 K for the Se-doped samples is comparable to that for x = 0, indicating that the anomalous phonon scattering introduced in the metallic phase (MP) is suppressed by the Se substitution.
我们研究了CuIr2(S1-xSex)4(0≤x≤1.0)的热输运性质。热容(CP)分析表明,在中间组成范围(0.3≤x≤0.7)内,具有短程有序的Ir二聚体的比例约为20%。低温声子热导率(κph)的峰值在x = 0.7处最小,而不是在x = 0.5处,点缺陷散射的影响最大。这种行为可能是由于随着硒取代的增加,Ir二聚体纳米域与基体之间的界面密度增加。此外,在300 K时,Se掺杂样品的声子弛豫时间(τ)与x = 0时相当,表明Se取代抑制了金属相(MP)中引入的异常声子散射。
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引用次数: 0
High-pressure melting behavior of face-centered cubic argon and neon crystals 面心立方氩和氖晶体的高压熔化行为
IF 2.4 4区 物理与天体物理 Q3 PHYSICS, CONDENSED MATTER Pub Date : 2026-04-01 Epub Date: 2026-02-23 DOI: 10.1016/j.ssc.2026.116382
Nguyen Quang Hoc , Tran Minh Thi , Pham Duy Thanh , Vu Thi Huyen Trang , Hoang Le Nhung , Vu Thi Viet Chinh , Duong Tran Quang Duy , Cap Kim Hoang Bao , Nguyen Nhat Anh , Nguyen The Quan , Le Hong Viet , Dang Dinh Son
Using the statistical moment method, we derive analytical expressions for the Helmholtz free energy, the nearest-neighbor distance, structural properties and the equation of state of face-centered cubic crystals as functions of temperature and pressure. By combining the statistical moment method with the work-heat equivalence principle, the high pressure melting curve is determined from two low-pressure reference melting temperatures, the bulk modulus and its first pressure derivative at zero pressure. Numerical results for argon and neon crystals are obtained using the Morse potential with four coordination spheres. The calculated pressure dependences of volume ratio and density at 300 K show good agreement with experimental data and other theoretical studies. The predicted melting curves for argon up to 100 GPa and neon up to 350 GPa also agree well with available results.
利用统计矩法,导出了面心立方晶体的亥姆霍兹自由能、最近邻距离、结构性质和状态方程随温度和压力的解析表达式。将统计矩法与工热等效原理相结合,由两个低压参考熔化温度、体模量及其在零压下的一阶压力导数确定了高压熔化曲线。利用四配位球的莫尔斯势得到了氩和氖晶体的数值结果。在300 K时计算的体积比和密度的压力关系与实验数据和其他理论研究结果吻合较好。在100 GPa以下的氩气和350 GPa以下的氖气的熔化曲线也与已有的结果吻合良好。
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引用次数: 0
Synergistic enhancement of sustainable energy storage through a novel hydroxyapatite/nickel tungstate nanocomposite electrode 羟基磷灰石/钨酸镍纳米复合电极协同增强可持续能量存储
IF 2.4 4区 物理与天体物理 Q3 PHYSICS, CONDENSED MATTER Pub Date : 2026-04-01 Epub Date: 2026-02-10 DOI: 10.1016/j.ssc.2026.116355
Qamar Abuhassan , Rima Heider Al Omari , Maher Ali Rusho , G. PadmaPriya , S. Supriya , Subhashree Ray , Renu Sharma , Saodatkhon Ibragimova , Rafiqjon Kazakov , Zukhra Atamuratova , Mounir M. Bekhit , Ehab I. Taha
This study reports the development of a novel HAP/NiWO4 nanocomposite designed for high-performance supercapacitor electrodes. HAP was synthesized via a sol - gel process, while NiWO4 was prepared using a hydrothermal method; their composite was subsequently formed, and structural analyses (XRD, FTIR, FESEM, XPS) confirmed successful composite formation with reduced crystallite size and uniform nanoparticle distribution. The presence of Ca2+, P5+, Ni2+/Ni3+, and W6+ species was verified. Electrochemical testing in a symmetric two-electrode setup revealed that the HAP/NiWO4 electrode outperformed the individual components, achieving a specific capacitance of 324.62 F g-1 and an energy density of 28.85 Wh kg-1 at 1 A g-1. The composite also showed strong cycling stability, retaining 93.51% of its capacitance after 5000 cycles, along with reduced resistances in EIS analysis. These synergistic structural and redox features make HAP/NiWO4 a promising and durable material for next-generation energy storage devices.
本研究报道了一种用于高性能超级电容器电极的新型HAP/NiWO4纳米复合材料的开发。HAP采用溶胶-凝胶法制备,NiWO4采用水热法制备;结构分析(XRD, FTIR, FESEM, XPS)证实了复合材料的成功形成,晶体尺寸减小,纳米颗粒分布均匀。证实了Ca2+、P5+、Ni2+/Ni3+和W6+的存在。在对称双电极设置下的电化学测试表明,HAP/NiWO4电极优于单个组件,在1 a g-1下实现了324.62 F -1的比电容和28.85 Wh kg-1的能量密度。该复合材料还表现出很强的循环稳定性,在5000次循环后保持了93.51%的电容,同时EIS分析中的电阻也降低了。这些协同结构和氧化还原特性使HAP/NiWO4成为下一代储能设备中有前途的耐用材料。
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引用次数: 0
Obtaining and studying the physical characteristics of Y0,3CD0,7BA2CU3O7-Δ high-temperature superconductor material 获得并研究Y0,3CD0,7BA2CU3O7-Δ高温超导体材料的物理特性
IF 2.4 4区 物理与天体物理 Q3 PHYSICS, CONDENSED MATTER Pub Date : 2026-04-01 Epub Date: 2026-02-11 DOI: 10.1016/j.ssc.2026.116358
V.М. Aliev , R.Z. Ibaeva , J.A. Ragimov , U.I. Ashurova , G.N. Mammadov , G.A. Alieva
Understanding how heavy cation substitution modifies superconducting fluctuations and pseudogap behavior remains a key challenge in cuprate high-temperature superconductors. In this work, we investigate the transport properties, fluctuation conductivity, and pseudogap characteristics of the Cd-substituted compound Y0.3Cd0.7Ba2Cu3O7−δ synthesized via the solid-state reaction method. The sample exhibits a superconducting transition at Tc ≈ 84 K, while the normal-state resistivity strongly increases due to enhanced disorder and carrier scattering, providing a unique platform to study fluctuation phenomena under conditions of suppressed metallicity.
Analysis of the excess conductivity σ′(T) within the Aslamazov–Larkin and Hikami–Larkin frameworks reveal a well-defined 3D→2D dimensional crossover at T0 = 86.7 K, enabling determination of the coherence length along the c-axis, ξc(0) = 1.74 Å. Over a wider temperature range, σ′(T) was interpreted using the local pair (LP) model, which allowed extraction of the pseudogap magnitude. The pseudogap exhibits a substantial value of Δ∗(Tc) ≈ 206 K, while its maximum reaches Δ∗(Tm) ≈ 794 K, indicating strong pairing correlations far above Tc. The temperature evolution of Δ∗(T) reflects the crossover from strongly bound bosons to fluctuation Cooper pairs, highlighting the interplay between Cd-induced lattice distortion, scattering mechanisms, and precursor superconductivity.
These results provide new insight into how heavy Cd substitution modifies the fluctuation regime and pseudogap state in YBCO-based materials. The findings enhance understanding of disorder-driven effects in cuprates and demonstrate that even strongly resistive Cd-modified compositions retain robust precursor pairing, offering opportunities for controlled tuning of superconducting properties through targeted cation engineering.
了解重阳离子取代如何改变超导波动和赝隙行为仍然是铜高温超导体的关键挑战。本文研究了采用固相反应方法合成的cd取代化合物Y0.3Cd0.7Ba2Cu3O7−δ的输运性质、波动电导率和赝隙特性。样品在Tc≈84 K时表现出超导跃迁,而由于无序和载流子散射的增强,正态电阻率显著增加,为研究金属丰度抑制条件下的波动现象提供了独特的平台。对Aslamazov-Larkin和Hikami-Larkin框架内的过量电导率σ′(T)的分析表明,在T0 = 86.7 K处存在明确的3D→2D交叉,从而可以确定沿c轴的相干长度,ξc(0) = 1.74 Å。在更宽的温度范围内,σ′(T)用局部对(LP)模型解释,可以提取赝隙大小。赝隙值为Δ∗(Tc)≈206 K,最大赝隙值为Δ∗(Tm)≈794 K,表明赝隙远高于Tc,具有很强的配对相关性。Δ * (T)的温度演化反映了从强束缚玻色子到涨落库珀对的交叉,突出了cd诱导的晶格畸变、散射机制和前驱体超导性之间的相互作用。这些结果为重镉取代如何改变ybco基材料的涨落机制和赝隙态提供了新的见解。这些发现增强了对铜酸盐中无序驱动效应的理解,并证明即使是强电阻cd修饰的组合物也保留了强大的前体配对,这为通过靶向阳离子工程控制超导性能提供了机会。
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引用次数: 0
Effect of pressure on lanthanide nitrides of NdN, HoN and ErN 压力对NdN、HoN和ErN镧系氮化物的影响
IF 2.4 4区 物理与天体物理 Q3 PHYSICS, CONDENSED MATTER Pub Date : 2026-04-01 Epub Date: 2026-02-20 DOI: 10.1016/j.ssc.2026.116375
Lun Xiong , Jiabo Hao , Lin Xia , Jinxia Zhu , Yingchun Ding
In this study, the compression behavior of samples of NdN, HoN and ErN at room temperature and high pressure was studied using synchrotron radiation X-ray diffraction in a diamond anvil cell. All the three materials did not undergo structural phase transition under high pressure. By fitting the volume data under high pressure, the bulk modulus of NdN, HoN and ErN were obtained to be 146(7) GPa, 149(3) GPa, and 159(5) GPa, respectively. In addition, we have studied the equation of state and band structures of NdN, HoN and ErN using density functional theory. The bulk modulus of NdN, HoN and ErN derived from this method are 145 GPa, 175 GPa, and 181 GPa, respectively. Importantly, we observed that NdN, HoN and ErN demonstrate semiconductor properties throughout the entire high pressure range without significant changes.
在本研究中,利用同步辐射x射线衍射在金刚石砧池中研究了NdN、HoN和ErN样品在室温和高压下的压缩行为。三种材料在高压下均未发生结构相变。通过拟合高压下的体积数据,得到NdN、HoN和ErN的体积模量分别为146(7)GPa、149(3)GPa和159(5)GPa。此外,我们还利用密度泛函理论研究了NdN、HoN和ErN的态方程和能带结构。该方法得到的NdN、HoN和ErN的体积模量分别为145 GPa、175 GPa和181 GPa。重要的是,我们观察到NdN, HoN和ErN在整个高压范围内都表现出半导体特性而没有显着变化。
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引用次数: 0
Structural and optical properties of CuO: A comprehensive experimental and first-principles DFT Investigation CuO的结构和光学性质:综合实验和第一性原理DFT研究
IF 2.4 4区 物理与天体物理 Q3 PHYSICS, CONDENSED MATTER Pub Date : 2026-04-01 Epub Date: 2026-02-16 DOI: 10.1016/j.ssc.2026.116369
Rituparna Deo , Maya Devi , Debidatta Behera
Copper oxide is a suitable material for varied applications, starting from photovoltaics to gas sensing due to its wide spectral range. The phase and the stability of the nanoparticles largely influence the optical properties. In this study, copper oxide nanoparticles are prepared by cost effective precipitation method using easily available copper chloride dihydrate precursor. The prepared samples are calcined at 100 °C and 500 °C. The structural, morphological and optical properties with reference to the dispersion parameters of the prepared samples are studied by X-ray diffraction, Field emission scanning electron microscopy and UV-Vis spectroscopy. The structural evolution of the seed-like particles from the flake-like structure with increased calcination temperature confirms the stable monoclinic phase of the prepared samples. Also, a theoretical modelling-based approach using density functional theory (DFT) was carried out to gain deeper insight into the structural, thermal and mechanical properties. The values of the optical bandgap of all the prepared nanoparticles (NPs) are found to be in the visible range. With an increase in calcination temperature, the band gap value is reduced both for direct and indirect transitions. Refractive indices of the samples are obtained from Kramers–Kroing relation. The refractive index value is found to increase with calcination. The dispersion in refractive indices is analysed by using the Wemple-Di-Domenico (WDD) model fitting. The variations in dielectric constant, zero frequency refractive index, oscillation and dispersion energies with calcination temperature are studied. The effective optical carrier density of the nanomaterials is calculated, which shows a high value of 9.3 × 1022 cm−3. From the calculated screened plasma frequency, it is found that the transmittance of the material over the entire UV and Visible spectrum range is very low. So, this material is very suitable for application in the absorber layer of solar cells.
氧化铜是一种适用于各种应用的材料,从光伏到气体传感,因为它的光谱范围很广。纳米颗粒的相位和稳定性对其光学性能有很大影响。在本研究中,利用容易获得的二水氯化铜前驱体,采用经济有效的沉淀法制备了氧化铜纳米颗粒。制备的样品在100℃和500℃下煅烧。利用x射线衍射、场发射扫描电镜和紫外可见光谱等方法研究了样品的结构、形态和光学性质,并参照色散参数对其进行了表征。随着煅烧温度的升高,由片状结构演变为种子状颗粒,证实了所制备样品的稳定单斜相。此外,利用密度泛函理论(DFT)进行了基于理论建模的方法,以更深入地了解结构、热性能和力学性能。所有制备的纳米粒子的光学带隙值都在可见光范围内。随着煅烧温度的升高,直接跃迁和间接跃迁的带隙值都减小。样品的折射率由Kramers-Kroing关系得到。折射率随煅烧而增大。利用Wemple-Di-Domenico (WDD)模型拟合分析了折射率色散。研究了介电常数、零频折射率、振荡能和色散能随煅烧温度的变化规律。计算了纳米材料的有效载流子密度,得到了9.3 × 1022 cm−3的高值。从计算的屏蔽等离子体频率来看,材料在整个紫外和可见光谱范围内的透射率很低。因此,这种材料非常适合应用于太阳能电池的吸收层。
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引用次数: 0
Fabrication of gigantic diameter carbon micro-tubes by low-cost Chemical Vapor Deposition (CVD) method at low pressures and characterization 低成本低压化学气相沉积(CVD)法制备大直径碳微管及其表征
IF 2.4 4区 物理与天体物理 Q3 PHYSICS, CONDENSED MATTER Pub Date : 2026-04-01 Epub Date: 2026-02-12 DOI: 10.1016/j.ssc.2026.116357
Asgar Huseynov , Samira Mammadova , Eldar Zeynalov , Minira Agahuseynova , Dunya Babanlı , Narmin Mustafayeva
This research focuses on the synthesis and characterization of gigantic carbon micro-tubes (CMTs) via a simple, low-cost, low-pressure (10–15 kPa) CVD method. The design, construction of the CVD setup, and the development of the synthesis technique and methodology were realized by our research group. Gigantic CMTs were synthesized using gas (propane) and liquid (acetonitrile, ethanol, and toluene) carbon sources. The synthesized materials were thoroughly analyzed using SEM, EDX, Raman spectroscopy, and X-ray diffraction. SEM analysis revealed that the diameters of CMTs exceed the literature results to date, reaching 34.48 μm. Carbon structures synthesized from propane gas, ethanol, and toluene were assigned to the CT structure; meanwhile, from acetonitrile, carbon fibers (d = 9-44,4) μm; (l = 700-800) μm were synthesized. The obtained results proved that the carbon source type directly impacts the diameter (ethanol (9-20) μm; toluene (3,57-7,36) μm), and length (ethanol (l = 500-600) μm; toluene (l = 80- 90) μm; propane gas (l = 500-600) μm of the CMTs. Raman spectroscopy showed low disorder in the structure of CMTs compared to CFs. The grown CMTs have a great potential for microelectronic devices, composite materials, environmental protection, etc.
本研究主要通过简单、低成本、低压(10-15 kPa)的CVD方法合成和表征巨型碳微管(cmt)。本课程组完成了CVD装置的设计、搭建以及合成工艺和方法的开发。利用气体(丙烷)和液体(乙腈、乙醇和甲苯)碳源合成了巨型碳纳米管。对合成材料进行了SEM、EDX、拉曼光谱和x射线衍射分析。SEM分析表明,cmt的直径达到34.48 μm,超过了迄今为止的文献结果。由丙烷气、乙醇和甲苯合成的碳结构被分配到CT结构;同时,从乙腈中分离出(d = 9-44,4) μm的碳纤维;(l = 700 ~ 800) μm。结果表明,碳源类型直接影响了乙醇(9-20)μm;甲苯(3,57-7,36)μm),长度(乙醇(l = 500-600) μm;甲苯(l = 80- 90) μm;丙烷气(l = 500-600) μm的cmt。拉曼光谱显示cmt的结构无序性较低。生长的cmt在微电子器件、复合材料、环境保护等方面具有巨大的潜力。
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引用次数: 0
Ag6Mo10O33 @ KIT-6 composite with tailored band gap and enhanced surface area for efficient photocatalytic degradation of methylene blue under visible light Ag6Mo10O33 @ KIT-6复合材料具有定制带隙和增强的表面积,可在可见光下有效光催化降解亚甲基蓝
IF 2.4 4区 物理与天体物理 Q3 PHYSICS, CONDENSED MATTER Pub Date : 2026-03-01 Epub Date: 2026-02-11 DOI: 10.1016/j.ssc.2026.116346
Elangovan Jayaseelan , Peter Daniel Nixon , Magdalin Asir Gnanraj , Kalivel Parameswari , Nallamuthu Ananthi
In this work, KIT-6, silver molybdate (Ag6Mo10O33) and composite Ag6Mo10O33 @ KIT-6 were synthesized by hydrothermal method with the help terephthalic acid as acid modulator. The synthesized materials were confirmed by SEM, EDX, XRD, UV-DRS and BET analysis. The materials were utilized as photo catalysts in in the photocatalytic dye degradation of methylene blue (MB) effectively. The better photo catalytic activity of Ag6Mo10O33 @ KIT-6 composite was due to the increased active sites, desired pore size, higher surface area, and superior light-harvesting activity. The band gap of Ag6Mo10O33 @ KIT-6 photocatalyst was reduced from 3.13 eV to 2.95 eV, which was suitable for visible light activity. The efficiency of photo degradation of MB dye by Ag6Mo10O33 @ KIT-6 was 97.89 % which is higher than commercial Ag6Mo10O33 (58.86 %). The influence of KIT-6 mesoporous material on the photo degradation efficiency of silver molybdate was discussed in terms of surface area, pore size, quantum confinement effects, surface defects, plasmonic effect and band gap. The scavenger test was carried out to reveal the better photo catalytic activity of the composite and it was found to be due to the key reactive species like .O2 and .OH radicals and the corresponding possible charge transfer mechanism was also discussed. And the SPR effect of Ag in Ag6Mo10O33 @ KIT-6 was found to be the reason for the excellent photo catalytic efficiency. Recyclability studies were carried out to investigate the reuse of the photocatalyst Ag6Mo10O33 @ KIT-6 composite. The photocatalyst Ag6Mo10O33 @ KIT-6 has been found to possess good recycling stability even after the 4th cycle of photo degradation with the efficiency of 78 %.
本文以对苯二甲酸为酸调节剂,采用水热法合成了KIT-6、钼酸银(Ag6Mo10O33)和复合材料Ag6Mo10O33 @ KIT-6。通过SEM、EDX、XRD、UV-DRS和BET分析对合成材料进行了表征。将这些材料作为光催化剂有效地应用于光催化降解亚甲基蓝染料。Ag6Mo10O33 @ KIT-6复合材料具有更好的光催化活性是由于活性位点的增加、理想的孔径、更高的比表面积和优越的光收集活性。Ag6Mo10O33 @ KIT-6光催化剂的带隙从3.13 eV降至2.95 eV,适合可见光活性。Ag6Mo10O33 @ KIT-6对MB染料的光降解效率为97.89%,高于商用Ag6Mo10O33的58.86%。从表面积、孔径、量子约束效应、表面缺陷、等离子体效应和带隙等方面讨论了KIT-6介孔材料对钼酸银光降解效率的影响。对该复合材料进行了清除剂试验,发现其具有较好的光催化活性,主要是由于其中的关键活性物质如。O2−和。讨论了氢氧根自由基及其可能的电荷转移机理。发现Ag在Ag6Mo10O33 @ KIT-6中的SPR效应是其具有优异光催化效率的原因。进行了可回收性研究,以研究光催化剂Ag6Mo10O33 @ KIT-6复合材料的再利用。发现光催化剂Ag6Mo10O33 @ KIT-6即使在第4次光降解循环后仍具有良好的回收稳定性,效率为78%。
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引用次数: 0
Strong microwave absorption and plausible Fe3+ spin states in SrFe12-2xCuxRuxO19 SrFe12-2xCuxRuxO19的强微波吸收和合理的Fe3+自旋态
IF 2.4 4区 物理与天体物理 Q3 PHYSICS, CONDENSED MATTER Pub Date : 2026-03-01 Epub Date: 2026-02-04 DOI: 10.1016/j.ssc.2026.116338
Yuelong Zhang , Jingcheng Yu , Na Liu , Shuai Tong , Hong Chang
The volatile Ru3+(/Ru4+) doping introduces the valence unbalance in SrFe12-2xCuxRuxO19. As a result, some dangling bonds appear, and the symmetry around Fe3+ decreases. In the UV-vis spectra, a transition is observed with the energy bandwidth of 0.64 eV. Due to the coexistence of Fe3+ (HS) and Fe3+ (IS), two magnetic resonance peaks exist in the compounds, and they effectively deepened and broadened the microwave absorption. The x = 0.6 sample has the minimum RL as low as −59 dB, which is equal to 99.9999% microwave being absorbed. It is due to the combined effect of the relatively high attenuation factor, good impedance matching, and the quarter wavelength criterion. In the x = 0.4 sample, at a single layer thickness of 2.2 mm, the effective microwave absorption (RL10dB) has a very broad bandwidth of 9.07 GHz. Below 4 mm, the x = 1.0 sample has a broad multi layer absorption bandwidth of 13.02 GHz. It fully covers the C-, X- and Ku-bands. All these properties make SrFe12-2xCuxRuxO19 a very promising microwave absorbing material.
挥发性Ru3+(/Ru4+)掺杂导致SrFe12-2xCuxRuxO19的价态不平衡。结果,出现了一些悬空键,并且Fe3+周围的对称性降低。在紫外可见光谱中,观察到一个能量带宽为0.64 eV的跃迁。由于Fe3+ (HS)和Fe3+ (IS)的共存,化合物中存在两个磁共振峰,它们有效地加深和拓宽了微波吸收。x = 0.6样品的最小RL低至−59 dB,相当于99.9999%的微波被吸收。这是由于较高的衰减系数、良好的阻抗匹配和四分之一波长判据的综合作用。在x = 0.4样品中,单层厚度为2.2 mm时,有效微波吸收(RL≤- 10dB)的带宽为9.07 GHz,非常宽。在4 mm以下,x = 1.0样品的多层吸收带宽为13.02 GHz。它完全覆盖了C, X和ku波段。这些特性使SrFe12-2xCuxRuxO19成为一种非常有前途的微波吸收材料。
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引用次数: 0
Tuning the electronic and optical properties of ZnO through sulfur doping: A DFT study 通过硫掺杂调整ZnO的电子和光学性质:DFT研究
IF 2.4 4区 物理与天体物理 Q3 PHYSICS, CONDENSED MATTER Pub Date : 2026-03-01 Epub Date: 2026-02-03 DOI: 10.1016/j.ssc.2026.116341
G.B. Eshonqulov , D.G. Berdiyorova , D.K. Shodieva , M.U. Niyozaliev , G.R. Berdiyorov
This work presents a first-principles investigation of the structural, electronic, and optical properties of sulfur-doped ZnO1-xSx alloys using density functional theory. Starting from wurtzite ZnO, we systematically substituted oxygen with sulfur over the full composition range, generating relaxed structures that exhibit gradual lattice expansion consistent with the larger ionic radius of S2−. The electronic band gap displays a clear non-monotonic evolution as a function of sulfur content. The optical properties are systematically analyzed across the entire sulfur composition range (0 ≤ x ≤ 1), providing a comprehensive picture of composition-dependent dielectric response and light absorption in ZnO1-xSx alloys. Simulation results show that sulfur incorporation dramatically enhances the dielectric response and optical absorption in the visible range, with the strongest enhancement occurring at intermediate S concentrations (around 37.5–50%). At higher S contents, the absorption edge shifts back toward the ultraviolet, following the widening of the band gap. Together, these results highlight sulfur substitution as an effective strategy for engineering the band structure and optical response of ZnO, enabling the design of ZnO1-xSx alloys with tunable properties for optoelectronic, photovoltaic, and photocatalytic applications.
本文采用密度泛函理论对掺杂硫的ZnO1-xSx合金的结构、电子和光学性质进行了第一性原理研究。从纤锌矿ZnO开始,我们系统地在整个组成范围内用硫取代氧,生成了与S2−较大离子半径一致的逐渐晶格膨胀的松弛结构。电子带隙随硫含量的变化呈现出明显的非单调演化。在整个硫组成范围内(0≤x≤1)系统地分析了光学性质,提供了ZnO1-xSx合金中与成分相关的介电响应和光吸收的全面图像。模拟结果表明,硫的掺入显著增强了可见光范围内的介电响应和光吸收,其中在中等S浓度(约37.5-50%)时增强最强。当S含量较高时,随着带隙的扩大,吸收边向紫外方向移动。总之,这些结果强调了硫取代是设计ZnO能带结构和光学响应的有效策略,使设计具有可调谐性能的ZnO1-xSx合金成为可能,可用于光电,光伏和光催化应用。
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Solid State Communications
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