A Comprehensive Multipolar Theory for Periodic Metasurfaces

Rahimzadegan, Aso; Karamanos, Theodosios D.; Alaee, Rasoul; Lamprianidis, Aristeidis G.; Beutel, Dominik; Boyd, Robert W.; Rockstuhl, Carsten

doi:10.48550/arxiv.2108.12364

Cited by 1 publication

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References 82 publications

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“…[23] (see also ref. [38]), eff T collects the multiscattering response of a unit cell in the lattice. In effect, one can then conceptually equate two systems: On the one hand, the infinite array of interacting unit cells, each characterized by T, that we have been considering so far, and, on the other hand, an infinite array of non-interacting unit cells, each characterized by eff T .…”

Section: Effective Materials Parametersmentioning

confidence: 99%

A Multi‐Scale Approach for Modeling the Optical Response of Molecular Materials Inside Cavities

et al. 2022

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The recent fabrication advances in nanoscience and molecular materials point toward a new era where material properties are tailored in silico for target applications. To fully realize this potential, accurate and computationally efficient theoretical models are needed for: a) the computer‐aided design and optimization of new materials before their fabrication; and b) the accurate interpretation of experiments. The development of such theoretical models is a challenging multi‐disciplinary problem where physics, chemistry, and material science are intertwined across spatial scales ranging from the molecular to the device level, that is, from ångströms to millimeters. In photonic applications, molecular materials are often placed inside optical cavities. Together with the sought‐after enhancement of light‐molecule interactions, the cavities bring additional complexity to the modeling of such devices. Here, a multi‐scale approach that, starting from ab initio quantum mechanical molecular simulations, can compute the electromagnetic response of macroscopic devices such as cavities containing molecular materials is presented. Molecular time‐dependent density‐functional theory calculations are combined with the efficient transition matrix based solution of Maxwell's equations. Some of the capabilities of the approach are demonstrated by simulating surface metal‐organic frameworks ‐in‐cavity and J‐aggregates‐in‐cavity systems that have been recently investigated experimentally, and providing a refined understanding of the experimental results.

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Section: Effective Materials Parametersmentioning

confidence: 99%