Plasmon hybridization and magnetic-permeability-dependent optical absorption in \(\mathrm{Fe_3O_4}\)-Cs core–shell nanostructures

IF 2.9 4区 化学 Q4 BIOCHEMISTRY & MOLECULAR BIOLOGY
Sarthak Gupta, Geeta Rani, Sanjeev Kumar, P. Arun, Kuldeep Kumar
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引用次数: 0

Abstract

Magneto-plasmonic core–shell nanostructures provide a versatile platform for tailoring optical absorption through coupled magnetic and plasmonic interactions. In this work, the optical absorption properties of \(\mathrm{Fe_3O_4}\)–Cs core–shell nanostructures embedded in alkali halide matrices (CsCl, CsBr, and CsI) are theoretically investigated using Maxwell–Garnett effective medium theory combined with frequency-dependent dielectric and magnetic responses. Two configurations are analyzed: (i) \(\mathrm{Fe_3O_4}\) core–Cs shell (Model A) and (ii) Cs core–\(\mathrm{Fe_3O_4}\) shell (Model B). The absorption spectra are investigated as functions of core–shell volume parameter, host dielectric constant, and nanoparticle filling factor. Model A exhibits two hybridized plasmon resonances arising from coupling between the inner \(\mathrm{Fe_3O_4}\)–Cs and outer Cs–host interfaces, while Model B shows a single broadened resonance dominated by the Cs core. Increasing host dielectric constant produces pronounced red shifts, whereas increasing filling factor primarily enhances absorption intensity with minimal change in resonance wavelength. Simulations further show that increasing the magnetic permeability of the \(\mathrm{Fe_3O_4}\) shell enhances magnetic damping, resulting in resonance broadening and reduced plasmon coherence. The results demonstrate that \(\mathrm{Fe_3O_4}\)–Cs nanostructures exhibit tunable magneto-plasmonic absorption characteristics that may be useful for dielectric-environment-sensitive photonic and sensing applications. The calculated optical response suggests that \(\mathrm{Fe_3O_4}\)/Cs core-shell structures may be of interest for future magneto-plasmonic and optical sensing studies.

Magneto-plasmonic core–shell nanostructures enable tunable optical absorption via coupled magnetic and plasmonic interactions, which is relevant for the design of dielectric-environment-sensitive photonic devices and refractive-index-based sensors. The effects of magnetic damping on the optical response were systematically investigated, revealing resonance broadening, reduced plasmonic coherence, and the emergence of weak Fano-type spectral asymmetry.

The optical properties were modeled within the quasistatic approximation using Maxwell–Garnett effective medium theory combined with frequency-dependent dielectric functions (Drude model for Cs) and constant magnetic permeability for \(\mathrm{Fe_3O_4}\). Effective permittivity and permeability of the composite were calculated for varying core–shell volume parameter (\(\beta \)), host dielectric constant (\(\epsilon _{h}\)), filling factor (F), and magnetic permeability (\(\mu \)). Absorption spectra were derived from the imaginary part of the effective refractive index. Python 3.13 was used to implement the numerical simulations and optical modeling of the core–shell nanostructures. The code was developed to calculate effective dielectric and magnetic properties, simulate absorption spectra, and analyze the influence of structural and material parameters on plasmonic behavior (code provided in Supplementary Information).

fe3o4 -Cs核壳纳米结构中等离子体杂化和磁导率依赖的光学吸收。
磁等离子体核壳纳米结构提供了一个通用的平台,通过耦合磁和等离子体相互作用来剪裁光吸收。本文利用麦克斯韦-加内特有效介质理论,结合频率相关的介电和磁响应,从理论上研究了嵌入在碱卤化物基质(CsCl、CsBr和CsI)中的fe3o4 -Cs核壳纳米结构的光吸收特性。分析了两种结构:(i)铁氧烷核-铯壳(模型A)和(ii)铁氧烷核-铁氧烷壳(模型B)。研究了吸收光谱随核壳体积参数、介质常数和纳米粒子填充系数的变化规律。模型A表现出两个杂化等离子体共振,这是由内部Fe - O -Cs和外部Cs-宿主界面之间的耦合引起的,而模型B则表现出一个由Cs核心主导的单一展宽共振。增加主体介电常数产生明显的红移,而增加填充因子主要增强吸收强度,共振波长变化最小。模拟结果进一步表明,增加fe3o4壳层的磁导率会增强磁阻尼,导致共振展宽和等离子体相干性降低。结果表明,fe3o4 -Cs纳米结构具有可调谐的磁等离子体吸收特性,可用于介电环境敏感光子和传感应用。计算的光学响应表明,fe3o4 /Cs核壳结构可能对未来的磁等离子体和光传感研究感兴趣。背景:磁等离子体核壳纳米结构通过耦合磁和等离子体相互作用实现可调谐的光吸收,这与介电环境敏感光子器件和基于折射率的传感器的设计相关。系统地研究了磁阻尼对光学响应的影响,揭示了共振展宽、等离子体相干性降低以及弱法诺型谱不对称性的出现。方法:利用麦克斯韦-加内特有效介质理论,结合频率相关介电函数(Cs的Drude模型)和fe3o4的恒定磁导率,在准静态近似下对光学性质进行建模。计算了复合材料的有效介电常数和磁导率随核壳体积参数(β)、介电常数(λ h)、填充系数(F)和磁导率(μ)的变化。吸收光谱由有效折射率的虚部导出。利用Python 3.13对核壳纳米结构进行了数值模拟和光学建模。该代码用于计算有效介电和磁性能,模拟吸收光谱,并分析结构和材料参数对等离子体行为的影响(代码在补充信息中提供)。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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来源期刊
Journal of Molecular Modeling
Journal of Molecular Modeling 化学-化学综合
CiteScore
3.50
自引率
4.50%
发文量
362
审稿时长
2.9 months
期刊介绍: The Journal of Molecular Modeling focuses on "hardcore" modeling, publishing high-quality research and reports. Founded in 1995 as a purely electronic journal, it has adapted its format to include a full-color print edition, and adjusted its aims and scope fit the fast-changing field of molecular modeling, with a particular focus on three-dimensional modeling. Today, the journal covers all aspects of molecular modeling including life science modeling; materials modeling; new methods; and computational chemistry. Topics include computer-aided molecular design; rational drug design, de novo ligand design, receptor modeling and docking; cheminformatics, data analysis, visualization and mining; computational medicinal chemistry; homology modeling; simulation of peptides, DNA and other biopolymers; quantitative structure-activity relationships (QSAR) and ADME-modeling; modeling of biological reaction mechanisms; and combined experimental and computational studies in which calculations play a major role.
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