Results in Physics最新文献_第3页

Tuning the rear conduction band offset in CIGS thin-film solar cells using Sb2(S1−xSex)3 electron blocking layer to improve efficiency 利用Sb2(S1−xSex)3电子阻挡层调节CIGS薄膜太阳能电池的后导带偏移以提高效率

IF 4.6 2区物理与天体物理 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY

Results in Physics

Pub Date : 2026-01-01 DOI: 10.1016/j.rinp.2025.108574

Rashid Jafari, Ali A. Orouji, Iman Gharibshahian

The integration of an electron blocking layer (EBL) is a promising strategy to enhance the open-circuit voltage (V_oc) and efficiency of CIGS (Cu(In,Ga)Se₂) solar cells. In this study, we employ Sb₂(S,Se)₃ as a rear-interface EBL within a numerical simulation framework based on a high-performance CIGS reference cell (23.35 % efficiency). The Sb₂(S,Se)₃ layer creates a conduction band offset that acts as an effective barrier to electron backflow, thereby suppressing carrier recombination at the rear contact. Comprehensive simulations are conducted to analyze how the electron barrier influences the photovoltaic output, focusing on key parameters including interface defect density at the EBL/CIGS and within the CIGS absorber, rear surface recombination velocity, and Nyquist characteristics. The conduction band alignment at the Sb₂(S_1−xSe_x)₃/CIGS is tuned by varying the Se-to-S ratio, enabling control over the conduction band offset to optimize carrier selectivity. The results reveal that for compositions with x < 0.7, the device benefits from a favorable conduction band barrier, resulting in a notable increase in V_oc due to suppressed recombination at the rear interface. The slight increase in J_sc results from improved long-wavelength carrier collection due to reduced rear interface recombination enabled by the optimized conduction band alignment of the Sb₂S₃ layer. Under optimized conditions, results show an efficiency of 26.18 %, representing a ∼3 % improvement relative to the reference device. While these simulated values exceed experimental records for CIGS cells, they highlight the theoretical potential of Sb₂(S,Se)₃-based rear interface engineering as a viable pathway toward next-generation high-efficiency CIGS cells.

电子阻挡层（EBL）的集成是提高CIGS （Cu(In,Ga)Se2）太阳能电池开路电压（Voc）和效率的一种很有前途的策略。在本研究中，我们在基于高性能CIGS参考电池（23.35 %效率）的数值模拟框架中采用Sb2(S,Se)3作为后接口EBL。Sb2(S,Se)3层产生导带偏移，作为电子回流的有效屏障，从而抑制后部接触处的载流子复合。综合模拟分析了电子势垒对光伏输出的影响，重点关注了EBL/CIGS和CIGS吸收器内部的界面缺陷密度、后表面复合速度和奈奎斯特特性等关键参数。Sb2(S1−xSex)3/CIGS的导带对准可以通过改变se - s比来调节，从而实现对导带偏移量的控制，从而优化载波选择性。结果表明，对于x <； 0.7的组合物，该器件受益于有利的导带势垒，由于抑制了后界面的复合，导致Voc显著增加。Jsc的小幅增加是由于Sb2S3层的优化导带对准减少了后界面重组，从而改善了长波载流子收集。在优化条件下，结果显示效率为26.18 %，相对于参考装置提高了~ 3 %。虽然这些模拟值超过了CIGS电池的实验记录，但它们突出了基于Sb2(S,Se)3的后界面工程作为下一代高效CIGS电池的可行途径的理论潜力。

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引用次数: 0

Bandgap engineering of porous graphene toward straintronics 面向应变电子学的多孔石墨烯带隙工程

IF 4.6 2区物理与天体物理 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY

Results in Physics

Pub Date : 2026-01-01 DOI: 10.1016/j.rinp.2025.108562

Aliasghar Shokri , Ebrahim Keshavarz Safari

The influence of Boron (B) and Nitrogen (N) impurities at various concentrations on the structural and electronic properties of a monolayer of porous graphene is investigated using first-principles calculations based on density functional theory (DFT), particularly in the presence of planar biaxial strain distributions. The results demonstrate that the pristine porous graphene sheet acts as a semiconductor with a direct bandgap of 2.326 eV at the

K

point. The substitution of a single carbon atom with a Boron (Nitrogen) atom shifts the Fermi energy to the valence (conduction) band, thereby transitioning the material from a semiconductor to a metallic state. However, replacing an adjacent pair of carbon atoms with a B-N pair maintains the semiconductor nature, though the bandgap value is reduced. Our investigation reveals that the porous graphene structure remains stable under a symmetrical biaxial planar strain up to an intensity of 10%, beyond which some C-C bonds reach the threshold of rupture. By applying uniaxial strain distributions along the symmetry lines, as well as tensile and compressive symmetrical biaxial strain distributions with different intensities (less than 10%), the bandgap can be continuously modulated over a wide range. Specifically, applying a symmetrical tensile biaxial strain with an intensity of 10% increases the bandgap value to 3.024 eV. Conversely, applying a symmetrical compressive biaxial strain with an intensity of 6% reduces the bandgap to 1.671 eV. In general, increasing the intensity of the tensile strain leads to an increase in the bandgap value, while increasing the intensity of the compressive strain causes its reduction. These quantitative results present high potential for practical applications in the fields of nano-electronics and nano-optoelectronics.

利用基于密度泛函理论（DFT）的第一性原理计算，特别是在平面双轴应变分布的情况下，研究了不同浓度的硼(B)和氮(N)杂质对单层多孔石墨烯结构和电子特性的影响。结果表明，原始多孔石墨烯片作为半导体，在K点处的直接带隙为2.326 eV。用硼（氮）原子取代单个碳原子将费米能转移到价（导）带，从而将材料从半导体转变为金属状态。然而，用B-N对取代相邻的碳原子对保持了半导体性质，尽管带隙值降低了。我们的研究表明，多孔石墨烯结构在对称双轴平面应变下保持稳定，强度高达10%，超过该强度，一些C-C键达到破裂阈值。采用沿对称轴方向的单轴应变分布，以及不同强度（小于10%）的拉伸和压缩对称双轴应变分布，可以在大范围内连续调制带隙。具体来说，施加强度为10%的对称拉伸双轴应变使带隙值增加到3.024 eV。相反，施加强度为6%的对称压缩双轴应变可将带隙减小到1.671 eV。一般情况下，增大拉伸应变强度导致带隙值增大，增大压应变强度导致带隙值减小。这些定量结果在纳米电子学和纳米光电子学领域具有很大的实际应用潜力。

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引用次数: 0

Tuning optical and structural properties of TiO2/SiO2 Anti-Reflective coatings via plasma processing 等离子体处理对TiO2/SiO2增透膜光学性能和结构性能的影响

IF 4.6 2区物理与天体物理 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY

Results in Physics

Pub Date : 2026-01-01 DOI: 10.1016/j.rinp.2025.108570

Hassan Salmaniannezhad , Mohammad Hossein Ehsani , Reza Zarei Moghadam

Anti-reflective coatings are essential for enhancing the efficiency of photovoltaic systems by minimizing surface reflections. In this study, TiO₂ and SiO₂ thin films were deposited on silicon substrates via sputtering and subsequently treated with an argon plasma jet for 5, 10, and 15 min. Optical emission spectroscopy confirmed the presence of active plasma species. Plasma treatment significantly reduced surface reflectance in the 450–750 nm range from 2.38 % to 0.59 %, 0.48 %, and 0.45 %, respectively consistent with Lumerical simulations. A concurrent decrease in refractive index was also observed. Structural analyses revealed the anatase phase prior to thermal treatment, evolving into a mixed anatase–rutile phase with enhanced crystallinity post-treatment. Moreover, plasma modification lowered surface roughness and improved coating uniformity, as confirmed by FE-SEM and AFM.

抗反射涂层通过减少表面反射来提高光伏系统的效率是必不可少的。在这项研究中，TiO2和SiO2薄膜通过溅射沉积在硅衬底上，然后用氩等离子体射流处理5、10和15 min。光学发射光谱证实了活性等离子体的存在。等离子体处理显著降低了450-750 nm范围内的表面反射率，分别从2.38%降至0.59%、0.48%和0.45%，与Lumerical模拟结果一致。同时还观察到折射率的降低。结构分析表明，热处理前为锐钛矿相，热处理后为锐钛矿-金红石混合相，结晶度增强。此外，FE-SEM和AFM证实，等离子体改性降低了表面粗糙度，提高了涂层的均匀性。

引用次数: 0

Synthesis and structural characterization of Ni2 FeAl Heusler alloy–embedded mesoporous SiO2 nanocomposite Ni2 FeAl - Heusler合金包埋介孔SiO2纳米复合材料的合成及结构表征

IF 4.6 2区物理与天体物理 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY

Results in Physics

Pub Date : 2026-01-01 DOI: 10.1016/j.rinp.2025.108564

Alireza Shabanzadeh-Kouyakhi, Mardali Yousefpour, Omid Mirzaee

This study reports the synthesis of Ni₂FeAl Heusler alloy nanoparticles embedded in mesoporous SiO₂ to form a superparamagnetic nanocomposite for biomedical applications. Spherical Ni₂FeAl nanoparticles were prepared via co-precipitation using 1.0 g Ni(NO₃)₂·6H₂O, 1.0 g Fe(NO₃)₃·6H₂O, and 2.0 g Al(NO₃)₃·6H₂O in ethanol, followed by drying, differential thermal analysis/thermogravimetric analysis (DTA/TGA), and annealing at 600 °C under a 95 % N₂/5% H₂ atmosphere to remove volatile residues, including sodium hydroxide. The nanoparticles were incorporated into mesoporous SiO₂ through a freeze-drying process, producing an orange nanocomposite. X-ray diffraction (XRD) confirmed the L2₁ Heusler phase with crystallite sizes of 20–150 nm, while dynamic light scattering (DLS) revealed composite particle sizes of 60–300 nm. Field-emission scanning electron microscopy (FE-SEM), transmission electron microscopy (TEM), and energy-dispersive X-ray (EDX) mapping verified a core–shell structure with a uniform elemental distribution. Vibrating sample magnetometry (VSM) showed a saturation magnetization of 20 emu/g, confirming superparamagnetic behavior suitable for magnetic hyperthermia and drug delivery. This work demonstrates the first wet-chemical freeze-drying strategy for synthesizing Ni₂FeAl@SiO₂ nanocomposites, providing a scalable and biocompatible platform for advanced biomedical applications.

本研究报道了将Ni2FeAl Heusler合金纳米颗粒嵌入介孔SiO2中，形成用于生物医学应用的超顺磁性纳米复合材料。以1.0 g Ni(NO3)2·6H2O、1.0 g Fe(NO3)3·6H2O和2.0 g Al(NO3)3·6H2O为原料，在乙醇中共沉淀法制备球形Ni2FeAl纳米颗粒，然后进行干燥、差热分析/热重分析（DTA/TGA）、600℃退火，在95% N2/5% H2气氛下去除挥发性残留物，包括氢氧化钠。通过冷冻干燥工艺将纳米颗粒掺入介孔SiO2中，制备出橙色纳米复合材料。x射线衍射（XRD）证实了L21 Heusler相的晶粒尺寸为20 ~ 150 nm，而动态光散射（DLS）显示复合颗粒尺寸为60 ~ 300 nm。场发射扫描电镜（FE-SEM）、透射电镜（TEM）和能量色散x射线（EDX）成像验证了其具有均匀元素分布的核壳结构。振动样品磁强计（VSM）显示饱和磁化强度为20 emu/g，证实超顺磁行为适用于磁热疗和药物递送。这项工作展示了合成Ni2FeAl@SiO2纳米复合材料的第一个湿化学冷冻干燥策略，为先进的生物医学应用提供了可扩展和生物相容性的平台。

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引用次数: 0

First-principles study of acetone adsorption on Cu-vacancy-engineered CuO surface for highly selective sensing 丙酮在cu空位工程CuO表面高选择性吸附的第一性原理研究

IF 4.6 2区物理与天体物理 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY

Results in Physics

Pub Date : 2026-01-01 DOI: 10.1016/j.rinp.2025.108566

Erfan Karimmirza , Milad Yousefizad , Naser Hakimi Raad , Mahdi Molaei Zarasvand , Ebrahim Nadimi , Negin Manavizadeh

Achieving high sensitivity and selectivity in detecting acetone is a significant challenge in the development of metal oxide-based gas sensors. In this study, density functional theory (DFT) simulations were used to examine the adsorption of acetone on both pristine and defective CuO (1 1 1) surfaces. The findings indicate that pristine CuO has weak physisorption with adsorption energy of −0.524 eV. In contrast, the presence of a copper vacancy increases the interaction strength to −0.782 eV, which is attributed to localized states near the Fermi level and enhanced charge transfer. Analyses of charge density and projected density of states (PDOS) further confirm a more robust electronic response in defective surfaces. Importantly, Cu vacancy also boosts selectivity, as the adsorption energies for competing gases (e.g., H₂O, CO₂, N₂) are significantly lower, leading to a ∼0.5 eV difference in adsorption energy. These results provide a theoretical foundation for utilizing defect-engineered CuO surfaces as highly sensitive and selective platforms for acetone detection, with potential applications in medical diagnostics like breath analysis for diabetic ketoacidosis.

实现对丙酮的高灵敏度和高选择性检测是金属氧化物气体传感器发展的一个重大挑战。在这项研究中，密度泛函理论（DFT）模拟用于研究丙酮在原始和缺陷CuO（11 11）表面上的吸附。结果表明，原始CuO具有较弱的物理吸附，吸附能为−0.524 eV。相比之下，铜空位的存在使相互作用强度增加到- 0.782 eV，这是由于费米能级附近的局域态和增强的电荷转移。电荷密度和投射态密度（PDOS）的分析进一步证实了缺陷表面更强的电子响应。重要的是，Cu空位也提高了选择性，因为竞争气体（例如H2O， CO2, N2）的吸附能显着降低，导致吸附能相差约0.5 eV。这些结果为利用缺陷工程的CuO表面作为高灵敏度和高选择性的丙酮检测平台提供了理论基础，在糖尿病酮症酸中毒的呼吸分析等医学诊断中具有潜在的应用前景。

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引用次数: 0

Tunable dual-phase TMOKE sensor in a Weyl semimetal–plasmonic waveguide Weyl半金属等离子波导中可调谐双相TMOKE传感器

IF 4.6 2区物理与天体物理 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY

Results in Physics

Pub Date : 2026-01-01 DOI: 10.1016/j.rinp.2025.108571

Bita Roumi , Vahid Fallahi

We propose a dual-phase optical sensor utilizing the transverse magneto-optical Kerr effect (TMOKE) in a Weyl semimetal (WSM)-plasmonic waveguide structure. The design enables high-performance refractive index sensing in both gaseous and aqueous environments without structural reconfiguration. Numerical simulations yield sensitivities of 500 nm/

R I U

(gas) and 1000 nm/

R I U

(aqueous), with figures of merit (FOM) of 714

{R I U}^{- 1}

and 1429

{R I U}^{- 1}

, respectively. This performance is among the highest reported for dual-phase sensors. A key innovation of this sensor lies in its active tunability via the Fermi energy of the WSM, exploiting its topological properties to adapt to varying refractive indices dynamically. This work introduces a versatile platform for contactless optical sensing, with applications in biomedical diagnostics.

我们提出了一种利用横向磁光克尔效应（TMOKE）在Weyl半金属(WSM)-等离子体波导结构中的双相光学传感器。该设计可在气体和水环境中实现高性能折射率传感，而无需结构重构。数值模拟得出灵敏度为500 nm/RIU（气体）和1000 nm/RIU（水），优点值（FOM）分别为714 RIU-1和1429 RIU-1。这是双相传感器中最高的性能之一。该传感器的一个关键创新在于其通过WSM的费米能量进行主动可调性，利用其拓扑特性来动态适应不同的折射率。这项工作介绍了一个多功能的平台，用于非接触式光学传感，在生物医学诊断中的应用。

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引用次数: 0

International Advisory Board 国际咨询委员会

IF 4.6 2区物理与天体物理 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY

Results in Physics

Pub Date : 2026-01-01 DOI: 10.1016/S2211-3797(26)00007-0

引用次数: 0

Multiscale approach to investigate the effects of proton-induced defects in silicon lattice structures 多尺度方法研究硅晶格结构中质子诱导缺陷的影响

IF 4.6 2区物理与天体物理 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY

Results in Physics

Pub Date : 2026-01-01 DOI: 10.1016/j.rinp.2025.108573

S. Shoorian, H. Jafari, S.A.H. Feghhi

Understanding and predicting radiation-induced damage in silicon-based detectors is essential for their reliable operation in harsh environments such as space, nuclear reactors, and high-energy physics experiments. In this study, a comprehensive multiscale computational framework was developed to investigate proton-induced displacement damage and its impact on the electrical behavior of silicon detectors. Molecular dynamics (MD) simulations were performed over a 50–2000 eV PKA energy range, fully covering and exceeding the maximum recoil energies for 1–50 MeV proton irradiation, typical of low-energy accelerator facilities, to characterize the generation and evolution of point and cluster defects in the silicon lattice. While TCAD device-level modeling quantified the resultant changes in leakage current. Experimental validation was conducted using proton-irradiated conventional silicon photodiodes, with leakage current measurements normalized to particle flux for direct comparison. The modeled leakage currents showed excellent agreement with the experimental measurements, with minor deviations attributed to interface-related degradation mechanisms not captured in bulk defect simulations. A semi-empirical model was further established by fitting a surface to the simulated leakage current as a function of reverse voltage and PKA energy, achieving a high coefficient of determination. This model provides a predictive relationship between atomic-level damage and macroscopic electrical response, offering a robust foundation for the design and optimization of radiation-tolerant silicon detectors.

了解和预测硅基探测器的辐射损伤对于它们在恶劣环境（如太空、核反应堆和高能物理实验）中的可靠运行至关重要。在这项研究中，开发了一个综合的多尺度计算框架来研究质子引起的位移损伤及其对硅探测器电学行为的影响。分子动力学（MD）模拟在50-2000 eV PKA能量范围内进行，完全覆盖并超过1-50 MeV质子辐照的最大反冲能量，典型的低能加速器设施，以表征硅晶格中点缺陷和簇缺陷的产生和演化。而TCAD器件级建模量化了泄漏电流的最终变化。实验验证是使用质子辐照的传统硅光电二极管进行的，泄漏电流测量归一化为粒子通量进行直接比较。模拟的泄漏电流与实验测量结果非常吻合，在体缺陷模拟中没有捕捉到与界面相关的降解机制，导致了较小的偏差。通过拟合模拟泄漏电流作为反向电压和PKA能量的函数，进一步建立了半经验模型，获得了较高的确定系数。该模型提供了原子级损伤与宏观电响应之间的预测关系，为耐辐射硅探测器的设计和优化提供了坚实的基础。

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引用次数: 0

Multifunctional reconfigurable microwave photonic arbitrary waveform generator based on DP-MZM and polarization control 基于DP-MZM和偏振控制的多功能可重构微波光子任意波形发生器

IF 4.6 2区物理与天体物理 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY

Results in Physics

Pub Date : 2025-12-19 DOI: 10.1016/j.rinp.2025.108549

Mo Chen , Hongyao Chen , HongYu Zhang , ZhuoYang Li , SongYu Zhang , Jianping Wang , LiFang Feng , HuiMin Lu , DanYang Chen , Jianli Jin

his paper presents a reconfigurable microwave photonic arbitrary waveform generator based on a dual-parallel Mach–Zehnder modulator (DP-MZM) integrated with a polarization control structure. The proposed system enables the flexible generation of both fundamental signal waveforms—such as triangular waves, square waves, and Sinc-Nyquist pulses—and complex vector RF signals, including dual-frequency phase-coded waveforms and complementary linearly chirped microwave waveform (LCMW) pairs, without altering the underlying system architecture. By cascading carrier-suppressed modulation with polarization manipulation, the system supports dynamic switching between frequency doubling and quadrupling, while simultaneously allowing independent tuning of the power and phase (in-phase/anti-phase) relationships of the Fourier frequency components with a 1:2:3 frequency ratio. Furthermore, leveraging the spectral shaping and time–frequency mapping capabilities of an optical frequency comb, the system concurrently synthesizes dual-frequency phase-coded signals and complementary LCMW pairs. The simulation results demonstrate that the normalized mean error in time domain for basic waveforms (e.g., triangular and square waves) remain below 5.17 %. The generated dual-frequency phase-coded signal achieves a pulse compression ratio (PCR) close to the theoretical limit of 13 and a peak-to-sidelobe ratio (PSR) better than 9 dB, maintaining robust decoding performance even under moderate DC bias drift and polarization leakage. The synthesized complementary LCMW pairs exhibit a PCR approaching 2000, indicating excellent performance. These findings highlight the system’s potential for deployment in multifunctional photonic radar and RoF applications.

本文提出了一种基于双并联马赫-曾德尔调制器（DP-MZM）和偏振控制结构的可重构微波光子任意波形发生器。该系统能够灵活地生成基本信号波形（如三角波、方波和sincn - nyquist脉冲）和复杂矢量RF信号（包括双频相位编码波形和互补线性啁啾微波波形（LCMW）对），而无需改变底层系统架构。通过级联载波抑制调制和极化操作，该系统支持倍频和四倍频之间的动态切换，同时允许以1:2:3的频率比独立调节傅立叶频率分量的功率和相位（同相/反相）关系。此外，利用光学频率梳的频谱整形和时频映射功能，该系统可以同时合成双频相位编码信号和互补的LCMW对。仿真结果表明，基本波形（如三角波和方波）的时域归一化平均误差保持在5.17%以下。生成的双频相位编码信号的脉冲压缩比（PCR）接近13的理论极限，峰旁瓣比（PSR）优于9 dB，即使在适度的直流偏置漂移和极化泄漏下也能保持稳健的解码性能。所合成的互补LCMW对的PCR值接近2000，显示出良好的性能。这些发现突出了该系统在多功能光子雷达和RoF应用中的部署潜力。

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引用次数: 0

Non-Fourier omnidirectional thermal mirror in finite biological multilayer 有限生物多层非傅立叶全向热镜

IF 4.6 2区物理与天体物理 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY

Results in Physics

Pub Date : 2025-12-15 DOI: 10.1016/j.rinp.2025.108563

Jesús Manzanares-Martinez , Raúl Esquivel-Sirvent

We report the design of a biological omnidirectional thermal mirror based on non-Fourier heat conduction. Using a finite one-dimensional thermal wave crystal, we demonstrate complete reflection of periodic temperature oscillations across three frequency bands and for all angles of incidence. The analysis uses the Cattaneo–Vernotte model, which predicts wave-like thermal propagation with a complex thermal impedance. Using the generalized Kronig–Penney formulation, we derive the projected band structure and show that low-frequency omnidirectional bandgaps emerge when the propagating modes of the surrounding medium overlap the forbidden Bloch regions of the multilayer. Numerical evaluation of the reflectance for a finite stack (4 and 6 periods) confirms near-unity reflection from normal to grazing incidence. These results introduce a route for direction-independent thermal shielding and localized heat confinement in biomedical and bio-metamaterial applications.

本文报道了一种基于非傅立叶热传导的生物全向热镜的设计。使用有限的一维热波晶体，我们展示了在三个频带和所有入射角上周期性温度振荡的完全反射。分析使用了Cattaneo-Vernotte模型，该模型预测了具有复杂热阻抗的波状热传播。利用广义kroning - penney公式，导出了投影带结构，并证明了当周围介质的传播模式与多层禁带区重叠时，会出现低频全向带隙。有限叠加（4周期和6周期）反射率的数值计算证实了从正入射到掠入射的近统一反射。这些结果为生物医学和生物超材料应用中的方向无关热屏蔽和局部热限制提供了一条途径。

引用次数: 0