SMUTHI: A python package for the simulation of light scattering by multiple particles near or between planar interfaces

Egel, Amos; Czajkowski, Krzysztof; Theobald, Dominik; Ladutenko, Konstantin; Kuznetsov, Alexey; Pattelli, Lorenzo

doi:10.1016/j.jqsrt.2021.107846

Cited by 35 publications

(21 citation statements)

References 51 publications

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“…In the calculations we use an extra fine mesh setting for the simulation domain and override the settings for spherical domains representing nanoclusters so that the maximum mesh element size is r /3, while the minimal mesh element size is r /6. We calculate the first 8 eigenfrequencies around the bright dipole mode frequency, which is obtained by modeling nanosphere dimers using SMUTHI, a T-matrix method code . The normalized fields are then used to calculate the mode volume for dipole positions in the center of the gap (center of molecule), shifted to 1/4th of the gap and at the position of the end of a molecule.…”

Section: Methodsmentioning

confidence: 99%

“…We calculate the first 8 eigenfrequencies around the bright dipole mode frequency, which is obtained by modeling nanosphere dimers using SMUTHI, a T-matrix method code. 60 The normalized fields are then used to calculate the mode volume 8 for dipole positions in the center of the gap (center of molecule), shifted to 1/4th of the gap and at the position of the end of a molecule. Only the bright dipolar mode contributes, since higher order (e.g., quadrupole) modes are negligibly small for the considered sphere sizes, while the on-axis component of the mode field vanishes at the dimer axis for other dipole modes.…”

Section: ■ Methodsmentioning

confidence: 99%

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Ultrastrong Coupling of a Single Molecule to a Plasmonic Nanocavity: A First-Principles Study

et al. 2022

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Ultrastrong coupling (USC) is a distinct regime of light-matter interaction in which the coupling strength is comparable to the resonance energy of the cavity or emitter. In the USC regime, common approximations to quantum optical Hamiltonians, such as the rotating wave approximation, break down as the ground state of the coupled system gains photonic character due to admixing of vacuum states with higher excited states, leading to ground-state energy changes. USC is usually achieved by collective coherent coupling of many quantum emitters to a single mode cavity, whereas USC with a single molecule remains challenging. Here, we show by time-dependent density functional theory (TDDFT) calculations that a single organic molecule can reach USC with a plasmonic dimer, consisting of a few hundred atoms. In this context, we discuss the capacity of TDDFT to represent strong coupling and its connection to the quantum optical Hamiltonian. We find that USC leads to appreciable ground-state energy modifications accounting for a non-negligible part of the total interaction energy, comparable to k B T at room temperature.

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Section: Methodsmentioning

confidence: 99%

Section: ■ Methodsmentioning

confidence: 99%

Ultrastrong Coupling of a Single Molecule to a Plasmonic Nanocavity: A First-Principles Study

et al. 2022

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“…This work has been carried out with an in house developed Python package called SMUTHI . SMUTHI stands for “ s cattering by mu ltiple particles in thi n-film systems” and combines the superposition T-matrix method (STMM) for multiple particle scattering with the scattering-matrix method for the description of light propagation in layered media .…”

Section: Methodsmentioning

confidence: 99%

Design of Selective Reflectors Utilizing Multiple Scattering by Core–Shell Nanoparticles for Color Conversion Films

Theobald

Gomard

et al. 2020

ACS Photonics

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The use of quantum dots (QDs) and other nanosized conversion materials becomes increasingly important in display applications owing to their easily tunable and narrow emission spectra. When excited by a UV/blue light-emitting diode, QD films nonetheless suffer from two main optical loss mechanisms that lead to drawbacks for the light conversion process: the limited absorption of excitation light as well as the poor out-coupling of downshifted photons. To overcome these limitations, we introduce a new design based on light scattering core−shell nanoparticles, which act as a selective reflector to extract the down-converted light while improving the absorption of the incoming excitation light. Our numerical study relies on the superposition T-matrix method to account for multiple light scattering by randomly dispersed nanoparticles. By optimizing the light scattering characteristics of single core−shell nanoparticles at the excitation and conversion wavelengths and after tuning the spatially dependent concentrations of these scatterers, we demonstrate a fourfold absorption enhancement of the UV light and a twofold out-coupling efficiency improvement, relative to a reference layout based on a common distributed Bragg reflector. Our approach can be applied to different types of color conversion films and excitation wavelengths. It paves the way to low-cost light management layers that are compatible with high-throughput printing techniques.

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“…Nanodisk array extinction spectra were calculated using a T-matrix based approach as implemented in SMUTHI. 56 The method allows for calculating the response of a substrate-supported single disk of varying geometry, as well as large arrays composed of hundreds of such particles. Note that for the nanodisk arrays, cylindrical disks where simulated instead of truncated cones, which has a negligible effect on the resulting extinction spectra (Figure S5).…”

Section: ■ Conclusionmentioning

confidence: 99%

Computational Design of Alloy Nanostructures for Optical Sensing of Hydrogen

Ekborg-Tanner

Rahm

Rosendal

et al. 2022

ACS Appl. Nano Mater.

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Pd nanoalloys show great potential as hysteresis-free, reliable hydrogen sensors. Here, a multiscale modeling approach is employed to determine optimal conditions for optical hydrogen sensing using the Pd−Au−H system. Changes in hydrogen pressure translate to changes in hydrogen content and eventually the optical spectrum. At the single particle level, the shift of the plasmon peak position with hydrogen concentration (i.e., the "optical" sensitivity) is approximately constant at 180 nm/c H for nanodisk diameters of ≳100 nm. For smaller particles, the optical sensitivity is negative and increases with decreasing diameter, due to the emergence of a second peak originating from coupling between a localized surface plasmon and interband transitions. In addition to tracking peak position, the onset of extinction as well as extinction at fixed wavelengths is considered. We carefully compare the simulation results with experimental data and assess the potential sources for discrepancies. Invariably, the results suggest that there is an upper bound for the optical sensitivity that cannot be overcome by engineering composition and/or geometry. While the alloy composition has a limited impact on optical sensitivity, it can strongly affect H uptake and consequently the "thermodynamic" sensitivity and the detection limit. Here, it is shown how the latter can be improved by compositional engineering and even substantially enhanced via the formation of an ordered phase that can be synthesized at higher hydrogen partial pressures.

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SMUTHI: A python package for the simulation of light scattering by multiple particles near or between planar interfaces

Cited by 35 publications

References 51 publications

Ultrastrong Coupling of a Single Molecule to a Plasmonic Nanocavity: A First-Principles Study

Ultrastrong Coupling of a Single Molecule to a Plasmonic Nanocavity: A First-Principles Study

Design of Selective Reflectors Utilizing Multiple Scattering by Core–Shell Nanoparticles for Color Conversion Films

Computational Design of Alloy Nanostructures for Optical Sensing of Hydrogen

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