Solid State Sciences最新文献

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Threshold-controlled structural metamorphosis in black phosphorus under extreme conditions 极限条件下黑磷的阈值控制结构变态

IF 3.3 3区化学 Q2 CHEMISTRY, INORGANIC & NUCLEAR

Solid State Sciences

Pub Date : 2025-12-02 DOI: 10.1016/j.solidstatesciences.2025.108165

Pengmin Yan , Qiang Zhou , Rufei Qiao , Zhuwen Lyu , Longhai Zhong , Jinchao Qiao , Junbo Yan , Tianchu Wang , Peng Si

This study integrates molecular dynamics simulations with shock compression experiments to elucidate the hierarchical phase transition mechanisms of black phosphorus under extreme pressure conditions. By establishing a phase transformation pathway model (orthorhombic → rhombohedral → simple cubic phase), we quantitatively determined the phase transition thresholds at 38.7 GPa under both ambient and elevated temperatures, and achieved controllable preparation of simple cubic phase black phosphorus through shock loading. The material porosity mediated pressure attenuation effect was found to critically influence the phase transition initiation pressure, while microsecond-scale pressure release characteristics enabled metastable phase retention by suppressing reverse transition kinetics. Atomic-scale analysis demonstrates that three-dimensional hydrostatic pressure drives anisotropic bonding reconstruction, characterized by 78.6 % preferential compression along the b-axis and continuous bond-angle distortion from 103° to 90°, which collectively induce electron cloud rearrangement and symmetry breaking transition from layered to cubic configurations. The developed simulation-experiment dual-validation methodology provides new perspectives for high-pressure phase transition research, with the revealed phase nucleation reverse transition competition mechanism offering critical guidance for metastable material design.

本研究将分子动力学模拟与激波压缩实验相结合，阐明了黑磷在极端压力条件下的分层相变机制。通过建立相变路径模型（正交体→菱形体→简单立方相），定量确定了常温和高温下38.7 GPa的相变阈值，通过冲击加载实现了简单立方相黑磷的可控制备。研究发现，材料孔隙率介导的压力衰减效应严重影响相变起始压力，而微秒尺度的压力释放特性通过抑制反转变动力学实现亚稳相保留。原子尺度分析表明，三维静水压力驱动各向异性键重建，其特征是沿b轴的优先压缩率为78.6%，键角持续从103°到90°的扭曲，共同诱导电子云重排和从层状结构到立方结构的对称破断转变。所建立的模拟-实验双重验证方法为高压相变研究提供了新的视角，揭示了相成核反转变竞争机制，为亚稳材料设计提供了重要指导。

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引用次数: 0

A highly sensitive electrochemical sensor for Hg2+ based on crosslinked-chitosan/carbon black composites modified glassy carbon electrode 基于交联壳聚糖/炭黑复合材料修饰玻碳电极的高灵敏度Hg2+电化学传感器

IF 3.3 3区化学 Q2 CHEMISTRY, INORGANIC & NUCLEAR

Solid State Sciences

Pub Date : 2025-11-28 DOI: 10.1016/j.solidstatesciences.2025.108153

Sai-Li Ding, Hui-Qing Liu, Xuan Zhang

Hg²⁺ is one of hazardous heavy metal ions that continuously threatens the human health. In this work, functional electrode materials were obtained by decorating conductive carbon black (VXC-72R) with formaldehyde crosslinked chitosan (HCHO-CS), and coated on glassy carbon electrode (GCE) to construct a novel electrochemical sensor (HCHO-CS/VXC-72R/GCE) for Hg²⁺. By taking advantage of the coordination interaction between Hg²⁺ and imine groups of HCHO-CS, a sensitive and selective electrochemical sensor for Hg²⁺ was developed based on the differential pulsed anodic stripping voltammetry (DPASV). The present sensor exhibited a wide linear region of 0.01–16.0 μM and a remarkably low detection limit of 0.607 nM. The practical feasibility of HCHO-CS/VXC-72R/GCE sensor was well demonstrated by successful Hg²⁺ determination application in the lake water and shrimp meat samples, with recovery rates of 89.00–101.20 %.

Hg2+是持续威胁人类健康的有害重金属离子之一。本文采用甲醛交联壳聚糖（HCHO-CS）修饰导电炭黑（VXC-72R），制备功能电极材料，并将其涂覆在玻碳电极（GCE）上，构建了一种新型Hg2+电化学传感器（HCHO-CS/VXC-72R/GCE）。基于差分脉冲阳极溶出伏安法（DPASV），利用Hg2+与hho - cs亚胺基之间的配位相互作用，研制了一种灵敏、选择性的Hg2+电化学传感器。该传感器具有0.01 ~ 16.0 μM的宽线性范围和0.607 nM的极低检测限。HCHO-CS/VXC-72R/GCE传感器在湖水和虾肉样品中测定Hg2+的成功应用验证了该传感器的实际可行性，其回收率为89.00 ~ 101.20%。

引用次数: 0

Nanostructured porous copper–cobalt hexacyanocobaltate coordination polymer: An efficient electrocatalyst for high-performance non-enzymatic glucose sensing 纳米结构多孔铜钴六氰钴酸盐配位聚合物：用于高性能非酶葡萄糖传感的高效电催化剂

IF 3.3 3区化学 Q2 CHEMISTRY, INORGANIC & NUCLEAR

Solid State Sciences

Pub Date : 2025-11-26 DOI: 10.1016/j.solidstatesciences.2025.108152

Kashif Ali Kalhoro , Chi Zhang , Atiq Ur Rehman , Di Wu , Muhammad Anwar , Adil Khan , Dokyoon Kim , Mohammadreza Shokouhimehr , Zhengchun Liu

Reliable, high-quality glucose monitoring remains a significant challenge in the food industry, underscoring the need to develop cost-effective, high-performance glucose sensors. Herein, the CuCo(CN)₆ nanocomposite was successfully synthesized at room temperature via a facile co-precipitation method and utilized as a non-enzymatic electrode for electrochemical glucose detection. Benefiting from its well-defined cyanide-bridged framework, CuCo(CN)₆ exhibited exceptional electrocatalytic performance for glucose oxidation, achieving a high sensitivity of 1513.60 μA mM⁻¹ cm⁻², a broad linear range of 0.1–11 mM, and an ultralow detection limit of 0.45 μM. Moreover, it demonstrated a rapid response, excellent anti-interference capability, and stable operation over 16 days. Practical applicability was validated by determining glucose in commercial beverages (Black Tea, Pepsi, and Sprite; recoveries 94.44–103.70 %, RSD below 1.36 %) and human serum (recoveries 98.95–99.33 %, RSD not exceeding 1.04 %), demonstrating that CuCo(CN)₆ is a robust, high-performance platform for real-time glucose monitoring in both food and biological samples.

在食品工业中，可靠、高质量的葡萄糖监测仍然是一个重大挑战，这强调了开发具有成本效益、高性能的葡萄糖传感器的必要性。本文采用易溶共沉淀法在室温下成功合成了CuCo(CN)6纳米复合材料，并将其用作电化学葡萄糖检测的非酶电极。CuCo(CN)6具有良好的氰化物桥接结构，对葡萄糖氧化具有优异的电催化性能，灵敏度为1513.60 μA mM−1 cm−2，线性范围为0.1 ~ 11 mM，超低检出限为0.45 μM。此外，它表现出快速响应，出色的抗干扰能力，并稳定运行了16天。通过测定商业饮料（红茶、百事可乐和雪碧，回收率为94.44 ~ 103.70%，RSD低于1.36%）和人血清（回收率为98.95 ~ 99.33%，RSD不超过1.04%）中的葡萄糖，验证了CuCo(CN)6的实用性，表明CuCo(CN)6是一种可靠、高性能的实时监测食品和生物样品中葡萄糖的平台。

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引用次数: 0

Use of energy transfer effect to control photon recycling on organic–inorganic blends 利用能量传递效应控制有机-无机共混物的光子回收

IF 3.3 3区化学 Q2 CHEMISTRY, INORGANIC & NUCLEAR

Solid State Sciences

Pub Date : 2025-11-26 DOI: 10.1016/j.solidstatesciences.2025.108151

José Matheus Rodrigues Monteiro , Karolline Aparecida de Souza Araujo , Ângelo Malachias , Luiz Alberto Cury

Colloidal perovskite solutions of CsPbBr3 in oleic acid and oleylamine mixed in chlorobenzene solution of poly(methyl methacrylate) were used to produce blends with poly(3-hexylthiophene) (P3HT) and with Poly[2,5-bis(3’.7’-dimethyl-octyloxy)-1,4-phenylenevinylene] (BDMO-PPV) organic materials with the aim of studying the energy transfer effect between them. The energy transfer from perovskite donors to the conjugated polymer acceptor states in blended solutions was measured by steady-state and time-resolved photoluminescence. The increase of quantum efficiencies observed by the integration sphere method on the organic/inorganic blends studied, validate the objectives of the work, demonstrating that the photon recycling system from perovskites nanoparticles can be converted in a relatively good hybrid gain médium.

用CsPbBr3在油酸和聚甲基丙烯酸甲酯氯苯溶液中的钙钛矿胶体溶液与聚（3-己基噻吩）（P3HT）和聚[2,5-双(3)]制备共混物。7 ' -二甲基辛氧基)-1,4-苯基乙烯]（BDMO-PPV）有机材料，目的是研究它们之间的能量转移效应。通过稳态和时间分辨光致发光测量了混合溶液中钙钛矿供体到共轭聚合物受体态的能量转移。通过积分球法观察到有机/无机共混物的量子效率提高，验证了工作的目标，表明钙钛矿纳米粒子的光子回收系统可以转化为相对较好的杂化增益介质。

引用次数: 0

Dielectrically modified MWCNTs decorated nickle based spinel ferrites nanocomposites prepared via ultrasonic assisted route 超声辅助法制备介电修饰MWCNTs修饰镍基尖晶石铁氧体纳米复合材料

IF 3.3 3区化学 Q2 CHEMISTRY, INORGANIC & NUCLEAR

Solid State Sciences

Pub Date : 2025-11-23 DOI: 10.1016/j.solidstatesciences.2025.108137

Maryam Dildar , Wahab Ullah , Muhammad Khalid , Imed Boukhris , M.S. Alburiahi , Taharh Zelai , M.A. Gondal , M.G.B. Ashiq , Zahrah.S.A. Almutawah , Mehwish , Jaweria Yousuf

The current study involved in the synthesis of nickel ferrite (NiFe₂O₄) nanoparticles using the sol-gel auto-combustion method with citric acid employed as a fuel agent. Secondly, multi-walled carbon nanotubes (MWCNTs) were incorporated, involving toluene as a functionalizing agent. The X-ray diffraction (XRD) analysis verified the development of the structural characteristics of nanocomposites. Transmission electron microscopy (TEM) images shown the successful coating of MWCNTs onto the surface of the nanoparticle matrix. Fourier transform infrared spectroscopy (FTIR) was carried out to identify the tetra and octahedral band positions in the crystal lattice. The study investigated the dielectric characteristics such as dielectric constant, dielectric loss, tangent loss, impedance's as well as the real and imaginary components of electric modulus and AC conductivity within the frequency spectrum spanning from 1 MHz to 3 GHz. These all parameters are massively changed by the linkage between the MWCNTs with spinel nanoparticle (i.e. x = 5–25 %). The hysteresis loops have confirmed the soft magnetic nature of the nanocomposite, which were measured in the applied magnetic field from of −30 to 30 KOe. The decline in magnetic behaviour down to decreased with increasing the nonmagnetic MWCNTs nanostructures. The obtained soft magnetic nature as well as the improved dielectric properties at high frequency suggested that the prepared nanocomposites can be useful for soft magnetic and high frequency device applications.

本研究以柠檬酸为燃料，采用溶胶-凝胶自燃烧法合成了纳米铁酸镍（NiFe2O4）。其次，加入多壁碳纳米管（MWCNTs），以甲苯作为功能化剂。x射线衍射（XRD）分析证实了纳米复合材料结构特征的发展。透射电子显微镜（TEM）图像显示MWCNTs成功涂层在纳米颗粒基体表面。利用傅里叶变换红外光谱（FTIR）对晶体晶格中的四面体和八面体波段进行了识别。研究了在1 MHz ~ 3 GHz频谱范围内的介电常数、介电损耗、正切损耗、阻抗以及电模量和交流电导率的实、虚分量等介电特性。这些参数都被MWCNTs与尖晶石纳米颗粒之间的连接（即x = 5 - 25%）大量改变。磁滞回线证实了纳米复合材料的软磁性质，在−30 ~ 30 KOe的外加磁场范围内测量了磁滞回线。随着非磁性MWCNTs纳米结构的增加，磁性行为的下降幅度减小。所制备的纳米复合材料的软磁特性和高频介电性能的改善表明其可用于软磁和高频器件。

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引用次数: 0

Interconnected 3D PBA CoTe/g-C3N4 hybrid nanocomposite as high performance supercapacitor material 互连三维PBA CoTe/g-C3N4杂化纳米复合材料作为高性能超级电容器材料

IF 3.3 3区化学 Q2 CHEMISTRY, INORGANIC & NUCLEAR

Solid State Sciences

Pub Date : 2025-11-23 DOI: 10.1016/j.solidstatesciences.2025.108147

Qamar Abuhassan , Ahmed Aldulaimi , Premkumar R , Badri Narayan Sahu , T. Gomathi , Gaganjot Kaur , Bekzod Matyakubov , Doniyor Jumanazarov , Omayma salim waleed , Rafid Jihad Albadr , Aseel Smerat

The advancement of high-performance supercapacitor electrodes that deliver elevated energy density alongside exceptional cycling stability remains a pivotal goal in energy storage research. Hybrid nanocomposites, formed by integrating redox-active transition metal compounds with conductive, high-surface-area supports, represent a promising strategy to address these challenges by synergistically combining their advantageous properties. In this work, a Prussian Blue Analogue (PBA) derived cobalt telluride (CoTe)/graphitic carbon nitride (g-C₃N₄) hybrid composite was successfully synthesized via a controlled hydrothermal process followed by thermal annealing. The material was characterized extensively using FESEM, XRD, XPS, and EDS techniques, which confirmed the formation of an interconnected 3D cubic CoTe structure uniformly embedded within a conductive g-C₃N₄ nanoflake network. Electrochemical performance was evaluated using cyclic voltammetry and galvanostatic charge–discharge measurements in an alkaline electrolyte under a two-electrode system. The resulting PBA CoTe/g-C₃N₄ supercapacitor exhibited a remarkable specific capacitance of 354.79 F g⁻¹ at 1 A g⁻¹, impressive energy density, and outstanding cycling stability with over 89.47 % capacitance retention after 5000 cycles. The hierarchical porous architecture and uniform elemental distribution facilitated efficient ion diffusion, fast electron transport, and mitigated mechanical degradation during long-term operation. These combined features underscore the PBA CoTe/g-C₃N₄ hybrid composite as a potent and durable electrode candidate for next-generation supercapacitor devices.

高性能超级电容器电极的进步，提供更高的能量密度和卓越的循环稳定性，仍然是储能研究的关键目标。杂化纳米复合材料是将氧化还原活性过渡金属化合物与导电的高表面积载体相结合而形成的，是一种很有前途的策略，通过协同结合它们的优势特性来解决这些挑战。在本研究中，通过控制水热法和热退火法成功合成了普鲁士蓝类似物（PBA）衍生的碲化钴(CoTe)/石墨氮化碳（g-C3N4）杂化复合材料。利用FESEM、XRD、XPS和EDS技术对材料进行了广泛的表征，证实了在导电的g-C3N4纳米片网络中形成了一个相互连接的三维立方CoTe结构。采用循环伏安法和恒流充放电法对碱性电解液在双电极体系下的电化学性能进行了评价。所制备的PBA CoTe/g- c3n4超级电容器在1 a g−1下的比电容为354.79 F g−1，具有令人印象深刻的能量密度，并具有出色的循环稳定性，在5000次循环后电容保持率超过89.47%。分层多孔结构和均匀的元素分布促进了有效的离子扩散，快速的电子传递，并减轻了长期使用过程中的机械降解。这些综合特性强调了PBA CoTe/g-C3N4混合复合材料作为下一代超级电容器器件的有效且耐用的电极候选者。

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引用次数: 0

Direct Z-scheme In2O3/Bi2MoO6 heterojunction: Efficient photocatalyst for CO2 reduction 直接z -方案In2O3/Bi2MoO6异质结：CO2还原的高效光催化剂

IF 3.3 3区化学 Q2 CHEMISTRY, INORGANIC & NUCLEAR

Solid State Sciences

Pub Date : 2025-11-21 DOI: 10.1016/j.solidstatesciences.2025.108139

Feng-Jun Zhang , Zi-Chen Wang , Yu-Hong Niu , Jie Ma

For ultimate photocatalytic CO₂ reduction efficiency, In₂O₃ synthesized via co-precipitation/calcination was architecturally integrated with Bi₂MoO₆ through solvothermal assembly, constructing composite catalysts. In₂O₃ incorporation triggered absorption edge red-shifting, quenched photoluminescence, and amplified photocurrent density. The 2 %-In₂O₃ composite delivered 12.5 μmol/g/h CO yield under 300W xenon lamp – achieving a 2.5-fold enhancement versus pure In₂O₃ and a 1.8-fold gain relative to pure Bi₂MoO₆. This superiority arose from heterostructuring induced by In₂O₃ loading, which expedited photogenerated carrier mobility and elevated CO₂ conversion activity.

为了达到最终的光催化CO2还原效率，通过共沉淀/煅烧合成的In2O3通过溶剂热组装与Bi2MoO6进行结构集成，构建复合催化剂。In2O3的掺入导致吸收边红移，光致发光猝灭，光电流密度增大。在300W氙灯下，2% -In2O3复合材料的CO产率为12.5 μmol/g/h，比纯In2O3提高2.5倍，比纯Bi2MoO6提高1.8倍。这种优势来自于In2O3负载诱导的异质结构，加速了光生载流子迁移率和提高了CO2转化活性。

引用次数: 0

Ar-irradiation effects on graphite thin film revealed from first-principles based simulations 基于第一性原理的模拟揭示了ar辐照对石墨薄膜的影响

IF 3.3 3区化学 Q2 CHEMISTRY, INORGANIC & NUCLEAR

Solid State Sciences

Pub Date : 2025-11-19 DOI: 10.1016/j.solidstatesciences.2025.108138

Takashi Ikeda

The Ar-irradiation effects on graphite thin film have been investigated using first-principles MD simulations. We introduced a novel damping medium to avoid artifacts due to periodic boundary conditions. This methodology allows to elucidate the detailed processes of the defect formation. We find that the irradiation of our graphite sample with 380 keV Ar tends to create di-vacancies in graphene sheets. This process is due to intralayer displacements of the C atom targeted by the incoming Ar. The inclusion of di-vacancies in the irradiated samples is proved by comparing our simulated Raman spectra with the experimental ones.

利用第一性原理原子动力学模拟研究了ar辐照对石墨薄膜的影响。为了避免周期性边界条件引起的伪影，我们引入了一种新的阻尼介质。这种方法允许阐明缺陷形成的详细过程。我们发现用380 keV的Ar辐照石墨样品会在石墨烯片上产生双空位。这一过程是由于C原子被入射的Ar所瞄准的层内位移引起的。通过将模拟的拉曼光谱与实验的拉曼光谱进行比较，证明了辐照样品中包含有双空位。

引用次数: 0

Facile synthesis of α/β-CoMoO4 nanorods: Phase-dependent electrochemical performance and high-rate stability α/β-CoMoO4纳米棒的快速合成：相依赖性电化学性能和高速率稳定性

IF 3.3 3区化学 Q2 CHEMISTRY, INORGANIC & NUCLEAR

Solid State Sciences

Pub Date : 2025-11-17 DOI: 10.1016/j.solidstatesciences.2025.108135

Siwar El Ghali , Inmaculada Álvarez-Serrano , Maria Luisa López , Abdessalem Badri , Faouzi Aloui

This work reports the cost-effective synthesis of dual-phase cobalt molybdate (α/β-CoMoO₄) nanorods and highlights the unique electrochemical advantages arising from the coexistence of the two polymorphs. Using a facile coprecipitation method followed by calcination and mechanical grinding, nanorods with controlled α/β phase ratios were obtained. Structural (XRD, FTIR) and morphological (SEM/TEM) analyses confirmed the successful engineering of a dual-phase architecture, while magnetic measurements evidenced antiferromagnetic ordering below 11.4 K. When evaluated as anodes for lithium-ion batteries, α/β-CoMoO₄ nanorods displayed stable lithiation/delithiation processes, high specific capacity (up to 1246 mAh g⁻¹), and remarkable rate performance, retaining substantial capacity even at 10 Ag⁻¹. The improved reversibility and cycling performance (up to 289 cycles) are attributed to the complementary lithium storage mechanisms of the α (intercalation + conversion) and β (conversion) phases, which synergistically enhance kinetics and structural resilience. These findings underline the crucial role of phase engineering in tailoring the electrochemical behavior of CoMoO₄, opening new opportunities for low-cost, high-performance anode materials in next-generation energy storage systems.

本工作报道了双相钼酸钴（α/β-CoMoO4）纳米棒的经济高效合成，并强调了两种多晶相共存所产生的独特电化学优势。采用易共沉淀法-煅烧-机械研磨法制备了α/β相比可控的纳米棒。结构（XRD， FTIR）和形态（SEM/TEM）分析证实了双相结构的成功工程，而磁性测量证明了11.4 K以下的反铁磁有序。作为锂离子电池的阳极，α/β-CoMoO4纳米棒表现出稳定的锂化/去锂化过程、高比容量（高达1246 mAh g−1）和显著的倍率性能，即使在10 Ag−1下也能保持可观的容量。提高的可逆性和循环性能（高达289次循环）归因于α（插层+转化）和β（转化）相的互补锂储存机制，它们协同增强了动力学和结构弹性。这些发现强调了相位工程在调整CoMoO4电化学行为方面的关键作用，为下一代储能系统中低成本、高性能的阳极材料开辟了新的机会。

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引用次数: 0

Computational design of Na2LiXF6 (X = Al, Ga, In, Tl) alkali halide perovskites for emerging optoelectronic technologies 用于新兴光电技术的Na2LiXF6 （X = Al, Ga, In, Tl）碱卤化物钙钛矿的计算设计

IF 3.3 3区化学 Q2 CHEMISTRY, INORGANIC & NUCLEAR

Solid State Sciences

Pub Date : 2025-11-13 DOI: 10.1016/j.solidstatesciences.2025.108133

Md. Mahin Tasdid , Md. Rubayed Hasan Pramanik , Aijaz Rasool Chaudhry , Ahmad Irfan , Nacer Badi , Md. Ferdous Rahman

This research employs density functional theory (DFT) within the GGA-PBE framework to investigate the structural, electronic, mechanical, and optical characteristics of lead-free fluoride-based double perovskites Na₂LiXF₆ (X = Al, Ga, In, Tl). All compounds are found to crystallize in a stable cubic Fm

\overline{3}

m structure, with Goldschmidt tolerance factors confirming their structural integrity. The materials exhibit direct band gaps at the Γ-point, which decrease progressively from 6.83 eV (for Al) to 3.32 eV (for Tl), indicating potential suitability for UV to near-visible optoelectronic applications. The calculated elastic constants verify mechanical stability, showing an increasing trend in ductility with heavier atomic masses. Optical evaluations demonstrate strong transparency in the UV region, distinct dielectric responses, and absorption and reflectivity patterns consistent with band gap variation. Overall, Na₂LiXF₆ compounds emerge as promising lead-free candidates for efficient optoelectronic device applications.

本研究采用GGA-PBE框架内的密度泛函理论（DFT）研究了无铅氟基双钙钛矿Na2LiXF6 （X = Al, Ga, In, Tl）的结构、电子、机械和光学特性。发现所有化合物结晶在一个稳定的立方Fm3 - m结构中，戈德施密特公差系数证实了它们的结构完整性。材料在Γ-point处表现出直接带隙，从6.83 eV （Al）逐渐减小到3.32 eV (Tl)，表明潜在的紫外到近可见光电应用的适用性。计算得到的弹性常数证实了材料的力学稳定性，表明随着原子质量的增加，材料的延展性有增加的趋势。光学评价表明，该材料在紫外区具有很强的透明度，具有明显的介电响应，吸收和反射率模式与带隙变化一致。总的来说，Na2LiXF6化合物是高效光电器件应用的有前途的无铅候选者。

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引用次数: 0

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