Physica B-condensed Matter最新文献_第3页

Strain engineering for significantly enhanced electron transport in monolayer arsenene 在单层砷中显著增强电子传递的应变工程

IF 2.8 3区物理与天体物理 Q2 PHYSICS, CONDENSED MATTER

Physica B-condensed Matter

Pub Date : 2026-01-20 DOI: 10.1016/j.physb.2026.418296

Xiaomei Zhang , Yongxiu Wang , Xin Ma , Xiaohui Zhou , Chenhai Shen , Congxin Xia , Yufang Liu

Two-dimensional (2D) layered semiconductors are emerging as promising materials for next-generation electronics, but their development is hampered by typically low intrinsic carrier mobility. Herein, we have systematically investigated the carrier transport in monolayer arsenene by integrating first-principles calculations with the ab initio Boltzmann transport theory. The predicted hole mobility of 768 cm²V⁻¹s⁻¹ at room temperature is clearly larger than that in common 2D semiconductors. A mode-by-mode analysis of scattering rates reveals that the hole transport is primarily limited by out-of-plane optical (ZO) phonons. We further demonstrate that the carrier transport in arsenene could be significantly enhanced through applying biaxial tensile strain. When applied strain exceeds 3 %, the optimal transport performance has been achieved. The obtained electron mobility of ∼1500 cm²V⁻¹s⁻¹ renders arsenene more appealing in practical application. Strain-induced indirect-to-direct bandgap transition is identified as the primary mechanism for the enhanced electron transport. In particular, the resultant isotropic and parabolic band structure with exceptionally small effective masses emerges as the crucial factor, which not only ensures high band velocity but also confers a low density of states (DOS) that severely limits available phase space for electron scattering. These findings advance the understanding of carrier transport in monolayer arsenene. The superior electron transport and bandgap characteristics under strain render arsenene highly promising for future electronic devices.

二维（2D）层状半导体正在成为下一代电子产品的有前途的材料，但其发展受到典型的低固有载流子迁移率的阻碍。本文通过将第一性原理计算与从头算玻尔兹曼输运理论相结合，系统地研究了单层砷中的载流子输运。室温下768 cm2V−1s−1的空穴迁移率明显大于普通二维半导体。对散射速率的逐模分析表明，空穴输运主要受面外光学声子的限制。我们进一步证明，通过施加双轴拉伸应变可以显著增强砷中的载流子输运。当施加的应变超过3%时，获得了最佳的输运性能。得到的电子迁移率为~ 1500 cm2V−1s−1，使得砷在实际应用中更具吸引力。应变诱导的间接到直接带隙跃迁被认为是电子输运增强的主要机制。特别是，由此产生的各向同性和抛物线带结构具有极小的有效质量成为关键因素，这不仅保证了高带速度，而且还提供了低态密度（DOS），严重限制了电子散射的可用相空间。这些发现促进了对单层砷中载体运输的认识。在应变下优异的电子输运和带隙特性使砷在未来的电子器件中具有很大的应用前景。

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引用次数: 0

Probing the physical properties of rare earth metal based double perovskites Sr2Ce(Ni,Sn)O6 through first-principles investigations 用第一性原理研究稀土金属基双钙钛矿Sr2Ce(Ni,Sn)O6的物理性质

IF 2.8 3区物理与天体物理 Q2 PHYSICS, CONDENSED MATTER

Physica B-condensed Matter

Pub Date : 2026-01-19 DOI: 10.1016/j.physb.2026.418306

Iftikhar Ahmed , Calvyn T. Howells , Mubashir Nazar , Gamil A.A.M. Al-Hazmi

This research work probes the physical attributes of rare earth metal-based double perovskites Sr₂CeNiO₆ and Sr₂CeSnO₆ using first-principles calculations with the generalized gradient approximation and modified Becke-Johnson (GGA + mBJ) method. To check their structural stability, tolerance (τ) and octahedral (μ) factors, and formation energy (ΔH) were calculated with calculated τ values of 0.90 and 0.91, and ΔH of −3.96 eV and −4.37 eV for respective Sr₂CeNiO₆ and Sr₂CeSnO₆. Mechanical firmness was further confirmed by means of elastic tensor based Born stability criteria. The electronic structures obtained from the mBJ method reveals direct band gaps of 1.55 eV and 2.44 eV, with Ce-4f states appearing near the conduction bands edge and effectively influencing the band dispersion. Optical conductivity analysis shows enhanced conductivity in the UV light, representing possible contender for optoelectronic technologies, such as UV detection and photovoltaic devices. Thermoelectric properties of Sr₂CeNiO₆ and Sr₂CeSnO₆ show favorable Seebeck coefficients and reduced thermal conductivity, resulting the ZT of 0.82 at 700 K and 0.77 at 500 K. These findings showcase the possibility of these rare earth based oxides for efficient energy conversion, making them perfect contenders for future-generation thermoelectric systems.

本研究采用广义梯度近似和改进的Becke-Johnson （GGA + mBJ）方法对稀土金属基双钙钛矿Sr2CeNiO6和Sr2CeSnO6的物理性质进行了第一性原理计算。为了验证其结构稳定性，计算了Sr2CeNiO6和Sr2CeSnO6的耐受性（τ）和八面体（μ）因子以及地层能（ΔH），计算τ值分别为0.90和0.91，ΔH分别为- 3.96 eV和- 4.37 eV。利用基于弹性张量的Born稳定性判据进一步确定了结构的力学牢固性。通过mBJ方法得到的电子结构显示出1.55 eV和2.44 eV的直接带隙，Ce-4f态出现在导带边缘附近，有效地影响了能带色散。光电导率分析显示，紫外光下的电导率增强，代表了光电子技术的可能竞争者，如紫外光检测和光伏器件。Sr2CeNiO6和Sr2CeSnO6的热电性能表现出良好的塞贝克系数和降低的导热系数，在700 K和500 K时ZT分别为0.82和0.77。这些发现展示了这些稀土基氧化物用于高效能量转换的可能性，使它们成为下一代热电系统的完美竞争者。

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引用次数: 0

Quench-induced thermo-mechanical coupling damage of Nb3Sn composite superconductor based on a machine-learning augmented molecular dynamics study 基于机器学习增强分子动力学的Nb3Sn复合超导体猝灭热-机械耦合损伤研究

IF 2.8 3区物理与天体物理 Q2 PHYSICS, CONDENSED MATTER

Physica B-condensed Matter

Pub Date : 2026-01-19 DOI: 10.1016/j.physb.2026.418304

Qiaoyi Du , Xiaohua Liu , He Ding , Gesheng Xiao , Lin Yang , Li Qiao

Quenching in Nb₃Sn superconducting magnets causes a sudden energy release, leading to localized overheating and high voltages that severely damage the coil and the overall system. To study the thermomechanical response during quenching, an accurate second-nearest-neighbor modified embedded-atom method (2NN MEAM) potential was developed using a multi-objective tree-structured Parzen estimator algorithm. The 2NN MEAM potential captured the nonlinear temperature-dependent evolution of the elastic and thermodynamic properties of Nb₃Sn magnets between 0 and 300 K. Damage mechanisms under varying heating and strain rates were systematically investigated via molecular dynamics simulations. Results show that thermal shock nucleated amorphous zones at grain boundaries, whereas mechanical shock triggered either intergranular or transgranular fracture depending on the strain rate. Under thermomechanical shock, higher heating rates reduced the yield stress and strength via thermal softening, whereas higher strain rates enhanced strain hardening, thereby improving the ultimate strength and fracture strain.

在Nb3Sn超导磁体中淬火会导致突然的能量释放，导致局部过热和高压，严重损坏线圈和整个系统。为了研究淬火过程中的热力学响应，采用多目标树结构Parzen估计算法建立了精确的第二近邻修正嵌入原子法（2NN MEAM）电位。2NN MEAM势捕获了Nb3Sn磁体在0 ~ 300 K之间弹性和热力学性质的非线性温度依赖演化。通过分子动力学模拟系统地研究了不同加热和应变速率下的损伤机制。结果表明，热冲击在晶界处形成非晶核区，而机械冲击则根据应变速率的不同引发沿晶或穿晶断裂。在热力冲击下，较高的加热速率通过热软化降低了屈服应力和强度，而较高的应变速率增强了应变硬化，从而提高了极限强度和断裂应变。

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引用次数: 0

Density functional theory insights into A2BBiCl6 (A = Cs, K; B = Ag, Au) halide double perovskites for next-generation photovoltaics A2BBiCl6 （A = Cs， K; B = Ag, Au）卤化物双钙钛矿的密度泛函理论研究

IF 2.8 3区物理与天体物理 Q2 PHYSICS, CONDENSED MATTER

Physica B-condensed Matter

Pub Date : 2026-01-19 DOI: 10.1016/j.physb.2026.418286

Katarzyna Mądra-Gackowska , Marcin Gackowski , Łukasz Szeleszczuk

Halide double perovskites have been developed as an alternative to lead-based perovskites, with tunable optoelectronic and thermodynamic properties enabling promising applications in energy conversion technology. The structural, dynamical, electronic, mechanical, optical, and thermal properties of cation-modified A₂BBiCl₆ (A = Cs, K; B = Ag, Au) double perovskites are investigated using density functional theory (DFT) with PBE-GGA and the HSE06 hybrid functional. The negative formation energies confirm their thermodynamic stability, while the absence of imaginary phonon modes further ensures their dynamical stability. Electronic band structure calculations show indirect band gaps of 2.236 eV (Cs₂AgBiCl₆), 2.149 eV (K₂AgBiCl₆), and 1.215 eV (K₂AuBiCl₆), all within the desirable range for photovoltaic applications. Density of states and charge density analyses are reported to understand the dominance of covalent Bi–Cl, Ag–Cl, and Au–Cl interactions, while the ionic A–Cl bonding is maintained in equilibrium. Mechanical analysis confirms that all compounds satisfy the Born stability criteria and display anisotropic behavior, with Cs₂AgBiCl₆ identified as the stiffest. Moreover, all calculated compounds display a ductile nature, making them highly suitable for device fabrication. Optical measurements indicate good absorption in the UV band and a high dielectric constant, whereas K₂AuBiCl₆ exhibits appropriate absorption in the visible range, making it highly promising for photovoltaic applications. Thermodynamic studies indicate low Debye temperatures (<200 K) and moderate melting points, as well as lattice thermal conductivities that decrease with atomic mass, while K₂AuBiCl₆ exhibits the highest anharmonicity. These results indicate that Cs₂AgBiCl₆ is stable both mechanically and thermally and promising for UV light absorption, while K₂AuBiCl₆ is a promising photovoltaic material with an ideal band gap and effective visible-light absorption.

卤化物双钙钛矿已被开发为铅基钙钛矿的替代品，具有可调谐的光电和热力学性质，使其在能量转换技术中具有广阔的应用前景。采用密度泛函理论（DFT），结合PBE-GGA和HSE06杂化泛函研究了阳离子修饰的A2BBiCl6 （A = Cs， K; B = Ag, Au）双钙钛矿的结构、动力学、电子、机械、光学和热性质。负的形成能证实了它们的热力学稳定性，而没有虚声子模式进一步保证了它们的动力学稳定性。电子能带结构计算表明，间接带隙为2.236 eV （Cs2AgBiCl6）、2.149 eV （K2AgBiCl6）和1.215 eV (K2AuBiCl6)，均在光伏应用的理想范围内。据报道，状态密度和电荷密度分析了解共价Bi-Cl， Ag-Cl和Au-Cl相互作用的优势，而离子A-Cl键保持平衡。力学分析证实，所有化合物均满足Born稳定性标准，并表现出各向异性行为，其中Cs2AgBiCl6的硬度最高。此外，所有计算的化合物都显示出延展性，使它们非常适合于器件制造。光学测量表明，K2AuBiCl6在紫外波段具有良好的吸收性能和较高的介电常数，而K2AuBiCl6在可见光范围内具有适当的吸收，这使其在光伏应用中具有很大的前景。热力学研究表明，K2AuBiCl6具有低德拜温度（<200 K）和中等熔点，晶格热导率随原子质量而降低，而K2AuBiCl6表现出最高的非调和性。这些结果表明，Cs2AgBiCl6具有机械和热稳定性，具有良好的紫外光吸收性能，而K2AuBiCl6具有理想的带隙和有效的可见光吸收，是一种有前途的光伏材料。

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引用次数: 0

Aloevera–Assisted synthesis of Dy3+-doped zinc chromite nanoparticles: Structural, photoluminescence, and supercapacitor studies 芦荟辅助合成Dy3+掺杂锌铬铁矿纳米颗粒：结构、光致发光和超级电容器研究

IF 2.8 3区物理与天体物理 Q2 PHYSICS, CONDENSED MATTER

Physica B-condensed Matter

Pub Date : 2026-01-17 DOI: 10.1016/j.physb.2026.418257

Priyanka M. , Vidya Y.S. , Manjunatha H.C. , Munirathnam R. , Manjunatha S. , Shivanna M. , Suman Kumar , Krishnakanth E.

In this study, Dysprosium-doped Zinc chromite nanoparticles (NPs) were synthesized via Exothermic Combustion Synthesis using

A l o e v e r a

extract as a green fuel. The calcined samples (500 °C, 3 h) were thoroughly characterized. X-ray diffraction confirmed a pure cubic spinel structure with crystallite size decreasing from 14.42 nm to 11.18 nm as Dy content increased. Morphological analysis revealed randomly shaped nanoparticles and nanorods. The optical band gap narrowed from 3.12 eV to 3.03 eV. Photoluminescence spectra (

λ_{e x}

= 275 nm) exhibited a strong emission at 567 nm, with concentration quenching beyond 5 mol%. Chromaticity and correlated color temperature analyses verified yellowish-green emission from Dy

^{3 +}

ions, suitable for indoor lighting. Electrochemical studies, including cyclic voltammetry, elucidated the redox behavior and electrode kinetics. The specific capacitance varied from 79.28 F/g to 114.34 F/g, depending on dopant concentration. These findings highlight Dy

^{3 +}

-doped ZnCr₂O₄ as a promising material for energy storage and display applications.

本研究以芦荟提取物为绿色燃料，采用放热燃烧合成法合成了掺杂镝的锌铬铁矿纳米颗粒（NPs）。焙烧样品（500°C, 3 h）进行了彻底的表征。x射线衍射证实为纯立方尖晶石结构，随着Dy含量的增加，晶粒尺寸从14.42 nm减小到11.18 nm。形态分析显示纳米颗粒和纳米棒的形状随机。光学带隙从3.12 eV缩小到3.03 eV。光致发光光谱（λex = 275 nm）在567 nm处表现出强发射，浓度在5 mol%以上猝灭。色度和相关色温分析证实了Dy3+离子的黄绿色发光，适合室内照明。电化学研究，包括循环伏安法，阐明了氧化还原行为和电极动力学。比电容随掺杂剂浓度的变化范围为79.28 ~ 114.34 F/g。这些发现强调了Dy3+掺杂ZnCr2O4是一种很有前途的能量存储和显示材料。

{"title":"Aloevera–Assisted synthesis of Dy3+-doped zinc chromite nanoparticles: Structural, photoluminescence, and supercapacitor studies","authors":"Priyanka M. , Vidya Y.S. , Manjunatha H.C. , Munirathnam R. , Manjunatha S. , Shivanna M. , Suman Kumar , Krishnakanth E.","doi":"10.1016/j.physb.2026.418257","DOIUrl":"10.1016/j.physb.2026.418257","url":null,"abstract":"<div><div>In this study, Dysprosium-doped Zinc chromite nanoparticles (NPs) were synthesized via Exothermic Combustion Synthesis using <span><math><mrow><mi>A</mi><mi>l</mi><mi>o</mi><mi>e</mi><mi>v</mi><mi>e</mi><mi>r</mi><mi>a</mi></mrow></math></span> extract as a green fuel. The calcined samples (500 °C, 3 h) were thoroughly characterized. X-ray diffraction confirmed a pure cubic spinel structure with crystallite size decreasing from 14.42 nm to 11.18 nm as Dy content increased. Morphological analysis revealed randomly shaped nanoparticles and nanorods. The optical band gap narrowed from 3.12 eV to 3.03 eV. Photoluminescence spectra (<span><math><msub><mrow><mi>λ</mi></mrow><mrow><mi>e</mi><mi>x</mi></mrow></msub></math></span> = 275 nm) exhibited a strong emission at 567 nm, with concentration quenching beyond 5 mol%. Chromaticity and correlated color temperature analyses verified yellowish-green emission from Dy<span><math><msup><mrow></mrow><mrow><mn>3</mn><mo>+</mo></mrow></msup></math></span> ions, suitable for indoor lighting. Electrochemical studies, including cyclic voltammetry, elucidated the redox behavior and electrode kinetics. The specific capacitance varied from 79.28 F/g to 114.34 F/g, depending on dopant concentration. These findings highlight Dy<span><math><msup><mrow></mrow><mrow><mn>3</mn><mo>+</mo></mrow></msup></math></span>-doped ZnCr<sub>2</sub>O<sub>4</sub> as a promising material for energy storage and display applications.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"726 ","pages":"Article 418257"},"PeriodicalIF":2.8,"publicationDate":"2026-01-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146038238","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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

Hydrothermal synthesis of ZnO:M (M = V, In, Al, Ga, and mg) nanoflowers for ultraviolet photodetector applications 紫外探测器用ZnO:M （M = V, In, Al, Ga, mg）纳米花的水热合成

IF 2.8 3区物理与天体物理 Q2 PHYSICS, CONDENSED MATTER

Physica B-condensed Matter

Pub Date : 2026-01-17 DOI: 10.1016/j.physb.2026.418275

Zhaolin Yuan , Kuanxin Li , Zhiwen Xie , Shengyu You , Yu Xu

The state-of-the-art ultraviolet (UV) photodetectors can be extensively used in many important fields. The pristine ZnO UV photodetectors often exhibit low responsivity and slow response/recovery speed. In this paper, five metals (V, In, Al, Ga and Mg)-doped ZnO (ZnO:M) nanoflowers (NFs) were synthesized via a hydrothermal method, all the ratios of metal to Zn were 1 atom%, the samples were then characterized using X-ray diffraction (XRD), scanning electron microscopy (SEM), transmission electron microscopy (TEM) and X-ray photoelectron spectroscopy (XPS), respectively. The results showed that all the samples exhibited flower-like structure, all the metallic elements (V, In, Al, Ga and Mg) were successfully doped into the ZnO lattice. Furthermore, five ZnO:M NFs were used to fabricate UV photodetectors, respectively. It can be found that all the devices present good response to 365 nm light. Of these devices, ZnO:V NFs UV photodetector had the highest responsivity, external quantum efficiency, photogenerated gain and detectivity, the values were 107.96A/W, 36769.57 %, 367.22, and 3.29 × 10¹³ Jones, respectively. The response times for V, Al, and Mg-doped ZnO NFs UV photodetectors were 6.96, 5.13 and 5.37 s, respectively. This work demonstrated that the ZnO:M NFs could be potential candidates for cost-efficient and high-performance UV photodetectors.

最先进的紫外探测器可以广泛应用于许多重要领域。原始的ZnO UV光电探测器通常表现出低响应率和慢响应/恢复速度。本文采用水热法制备了五种金属（V、In、Al、Ga和Mg）掺杂ZnO （ZnO:M）纳米花（NFs），金属与Zn的比例均为1原子%，并分别用x射线衍射（XRD）、扫描电镜（SEM）、透射电镜（TEM）和x射线光电子能谱（XPS）对样品进行了表征。结果表明，所有样品均呈花状结构，所有金属元素（V, In, Al， Ga和Mg）均成功掺杂到ZnO晶格中。此外，还分别用5种ZnO:M - NFs制备了紫外光电探测器。可以发现，所有器件对365 nm光都有良好的响应。其中ZnO:V NFs紫外探测器的响应率、外量子效率、光生增益和探测率最高，分别为107.96A/W、36769.57%、367.22和3.29 × 1013 Jones。V、Al和mg掺杂ZnO NFs紫外探测器的响应时间分别为6.96、5.13和5.37 s。该研究表明，ZnO:M NFs可能是具有成本效益和高性能的紫外光电探测器的潜在候选者。

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引用次数: 0

Identification and monitoring platform for methanol adulteration in alcoholic beverages using porous silicon photonic structures: Possible implementation of AI platform 使用多孔硅光子结构的酒精饮料中甲醇掺假的识别和监测平台：AI平台的可能实现

IF 2.8 3区物理与天体物理 Q2 PHYSICS, CONDENSED MATTER

Physica B-condensed Matter

Pub Date : 2026-01-16 DOI: 10.1016/j.physb.2026.418295

V. Castillo Gallardo , J.E. Frias-Castro , L.F. Ávalos-Ruiz , J. Campos Álvarez , J.F. Gómez Aguilar , V. Agarwal

The detection of methanol adulteration in alcoholic beverages remains a critical area of research due to its direct impact on public health and the well-being of the consumers. Methanol-contaminated alcohol can be identified via physical or chemical methods. Although the most commonly used technique is gas/liquid chromatography, the involvement of expensive equipment and professionals for data acquisition and interpretation makes it relatively inaccessible for many producers. This study involves the design, synthesis, and application of porous silicon-based photonic structures with multiple resonance modes for distinguishing between various alcoholic beverages. The spectral differences in their optical response additionally allow the detection of methanol adulteration. Based on the spectral differences observed for each adulterated alcoholic beverage, pattern recognition played a vital role in substance classification by facilitating the identification of unique characteristics within large datasets. This project employed spectroscopic data from adulterated samples of various beverages to apply machine learning techniques for the classification of different types of alcoholic drinks. The machine learning models achieved accuracies surpassing 90 % in the estimation of alcohol level in methanol adulterated beverages. The artificial neural network attained an accuracy exceeding 98 % on the test set, showcasing its capability in classifying the beverages on the basis of the experimental spectroscopic data.

酒精饮料中甲醇掺假的检测仍然是一个重要的研究领域，因为它直接影响到公众健康和消费者的福祉。甲醇污染的酒精可通过物理或化学方法进行鉴定。虽然最常用的技术是气相/液相色谱法，但由于需要昂贵的设备和专业人员进行数据采集和解释，许多生产商相对难以使用该技术。本研究涉及多共振模式多孔硅基光子结构的设计、合成和应用，用于区分不同的酒精饮料。其光学响应的光谱差异还允许检测甲醇掺假。基于观察到的每种掺假酒精饮料的光谱差异，模式识别在物质分类中发挥了至关重要的作用，有助于在大型数据集中识别独特的特征。该项目利用各种饮料掺假样品的光谱数据，应用机器学习技术对不同类型的酒精饮料进行分类。机器学习模型在估计甲醇掺假饮料中的酒精含量方面达到了超过90%的精度。人工神经网络在测试集上获得了超过98%的准确率，显示了其基于实验光谱数据对饮料进行分类的能力。

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引用次数: 0

Defect-mediated relaxation dynamics and mixed-valence coupling in orthorhombic NaSnFeO4 ceramics 正交型NaSnFeO4陶瓷中缺陷介导的弛豫动力学和混价耦合

IF 2.8 3区物理与天体物理 Q2 PHYSICS, CONDENSED MATTER

Physica B-condensed Matter

Pub Date : 2026-01-16 DOI: 10.1016/j.physb.2026.418298

Aniket Padhy , Praveen Priyaranjan Nayak , S.S. Hota , Om Prakash Das , Ashish Kumar , Guru Prasad Mishra

NaSnFeO₄ (NSFO) ceramic is synthesised via the traditional solid-state method to understand the role of structural distortion and defect chemistry. XRD confirmed an orthorhombic NSFO phase. The refined crystallite size and compressive micro-strain reflect noticeable lattice relaxation, while SEM revealed densely packed ∼1 μm grains with uniform elemental distribution. FTIR verified the presence of FeO₆ and SnO₆ octahedral units, and UV–Vis–NIR spectroscopy established an indirect optical bandgap of 1.95 eV. Dielectric measurements exhibited strong frequency–temperature dispersion and a colossal permittivity of ∼10⁴ (1 kHz, 400 °C), arising from interfacial and defect-assisted polarisation. Jonscher's universal power law governed the AC conductivity, producing activation energies between 0.066 and 0.954 eV. Impedance and modulus analyses confirmed non-Debye relaxation and defect-controlled transport, supported by Nyquist fitting. These findings reveal the interplay between micro-strain, mixed valence, and defect-mediated charge dynamics, demonstrating the potential of NSFO for high-temperature dielectric applications.

通过传统的固相法合成了NSFO陶瓷，了解了结构畸变和缺陷化学的作用。XRD证实为正交NSFO相。细化的晶粒尺寸和压缩微应变反映出明显的晶格松弛，而SEM显示密集排列的~ 1 μm晶粒，元素分布均匀。FTIR验证了FeO6和SnO6八面体单元的存在，UV-Vis-NIR光谱建立了1.95 eV的间接光学带隙。介电测量显示出强烈的频率-温度色散和巨大的介电常数~ 104 (1 kHz, 400°C)，这是由界面和缺陷辅助极化引起的。Jonscher的通用幂定律控制着交流电导率，产生的活化能在0.066和0.954 eV之间。阻抗和模量分析证实了非debye松弛和缺陷控制的输运，并得到Nyquist拟合的支持。这些发现揭示了微应变、混合价态和缺陷介导的电荷动力学之间的相互作用，证明了NSFO在高温介质应用中的潜力。

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引用次数: 0

First-principles study of the coexistence of vacancy and biaxial strain on the photoconductive properties of single-layer GaSe 空位和双轴应变共存对单层GaSe光导性能的第一性原理研究

IF 2.8 3区物理与天体物理 Q2 PHYSICS, CONDENSED MATTER

Physica B-condensed Matter

Pub Date : 2026-01-16 DOI: 10.1016/j.physb.2026.418291

Ruiyuan Li, Lu Yang, Jianlin He, Zilian Tian

Based on first-principles calculations within the framework of density functional theory (DFT), this work systematically investigates the evolution of geometric structure, electronic properties, and optical characteristics of monolayer GaSe with Se vacancy defects under biaxial tensile and compressive strain, using the Perdew-Burke-Ernzerhof (PBE) generalized gradient approximation. The study reveals a synergistic regulation mechanism between point defects and external strain. Electronic structure analysis indicates that pristine GaSe is an indirect bandgap semiconductor, while the introduction of Se vacancies leads to the emergence of mid-gap states and a reduction in the bandgap. Biaxial strain induces a non-monotonic variation in the bandgap, initially increasing and then decreasing, with the most stable electronic configuration achieved under 4 % compressive strain. Differential charge density analysis demonstrates that strain modulates charge transfer by adjusting interatomic distances and electron cloud distribution, confirming that both tensile and compressive strains significantly influence the electronic structure of the Se-deficient GaSe system. Optical characterizations reveal that Se vacancies reduce both ultraviolet reflectance and absorption, while moderate tensile strain (2 %–6 %) enhances these optical responses. Beyond a critical strain threshold (where UV absorption/reflectance changes from enhancement to suppression), large biaxial strain causes strong lattice distortion and alters Ga–Se bonding around the Se vacancy. This modifies orbital hybridization and shifts/broadens defect states and band edges, narrowing the bandgap and weakening UV optical transitions. Compressive strain not only intensifies the optical response but also induces a shift in the characteristic absorption peaks. This study provides fundamental theoretical insights into the application of GaSe in optoelectronic devices through defect and strain engineering.

本文基于密度泛函理论（DFT）框架下的第一性原理计算，利用PBE广义梯度近似，系统地研究了具有Se空位缺陷的单层GaSe在双轴拉伸和压缩应变下的几何结构、电子性质和光学特性的演变。研究揭示了点缺陷与外部应变之间的协同调节机制。电子结构分析表明，原始GaSe是一种间接带隙半导体，而硒空位的引入导致了中隙态的出现和带隙的减小。双轴应变引起带隙的非单调变化，先增大后减小，在4%压缩应变下达到最稳定的电子构型。差分电荷密度分析表明，应变通过调节原子间距离和电子云分布来调节电荷转移，证实了拉伸应变和压缩应变对缺硒GaSe体系的电子结构都有显著影响。光学表征表明，硒空位降低了紫外光的反射和吸收，而适度的拉伸应变（2% - 6%）增强了这些光学响应。超过临界应变阈值（紫外吸收/反射率从增强变为抑制），大的双轴应变会引起强烈的晶格畸变，并改变Se空位周围的Ga-Se键。这改变了轨道杂化，移动/拓宽了缺陷态和带边缘，缩小了带隙，减弱了紫外光学跃迁。压缩应变不仅增强了光学响应，而且引起了特征吸收峰的移位。本研究通过缺陷和应变工程为GaSe在光电器件中的应用提供了基本的理论见解。

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引用次数: 0

DFT study of thickness-dependent electronic and optical properties of Bi2Se3 with substitutional doping in single and double quintuple layers 单、双五层取代掺杂Bi2Se3的厚度相关电子和光学性质的DFT研究

IF 2.8 3区物理与天体物理 Q2 PHYSICS, CONDENSED MATTER

Physica B-condensed Matter

Pub Date : 2026-01-16 DOI: 10.1016/j.physb.2026.418290

L.J. Garcia-Angeles , R. Flores-Cruz , M. Arteaga-Varela , C.A. Zamora-Valencia , R. Villafuerte-Segura , V. Rodríguez-Lugo

A theoretical study was conducted using density functional theory (DFT) on the topological insulator Bi₂Se₃, with the aim of evaluating the effect of substitutional doping at a Bi site with cobalt (Co) and iron (Fe) atoms. Calculations were performed on a pure single-quintuple layer and on two-quintuple-layer systems, one of which was pure and the other doped. The study was carried out using the Vienna Ab initio Simulation Package (VASP), considering spin-orbit coupling (SOC). Optical properties, including the dielectric function, refractive index, and absorption spectra, were also evaluated. These properties showed a clear dependence on both the material thickness and the presence of dopants. It was observed that the inclusion of Co and Fe in the structure can significantly enhance absorption in the IR and visible regions, highlighting the potential for tunable optical response in Bi₂Se₃-based devices.

利用密度泛函理论（DFT）对拓扑绝缘体Bi2Se3进行了理论研究，目的是评估钴（Co）和铁（Fe）原子在Bi位上取代掺杂的影响。在纯单五层和两五层体系上进行了计算，其中一层为纯，另一层为掺杂。该研究使用维也纳从头算仿真包（VASP）进行，考虑了自旋轨道耦合（SOC）。光学性质，包括介电函数，折射率和吸收光谱，也进行了评估。这些性能明显依赖于材料厚度和掺杂物的存在。研究发现，在结构中加入Co和Fe可以显著增强红外和可见光区的吸收，突出了基于bi2se3的器件可调谐光学响应的潜力。

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