Erlangen 2022 – wissenschaftliches Programm

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Q: Fachverband Quantenoptik und Photonik

Q 30: Quantum Optics (Miscellaneous) IV

Q 30.1: Hauptvortrag

Mittwoch, 16. März 2022, 10:30–11:00, Q-H14

Optical properties of porous crystalline nanomaterials modeled across all length scales — •Marjan Krstić — Karlsruhe Institute of Technology, Institute of Theoretical Solid State Physics, Karlsruhe, Germany

Zeolites and metal-organic frameworks have enormous application potential due to their variety and porosity. Recently, their optical properties came into the focus of attention that can be quenched or enhanced. Such control is possible by tailoring the intrinsic material properties and the photonic environment into which the molecules are placed. The enhancements of luminescence, Raman scattering, second-harmonic generation, or more general sensing are just a few examples of considered properties. To guide future developments, suitable computational tools are needed. Such tools must be interdisciplinary and should cover multiple lengths scales intrinsic to such optical devices. Naturally, the molecular building blocks, governed by quantum effects, must be correctly described. But the molecular materials are also integrated into an advanced photonic environment, and optical simulations on macroscopic length scales must be performed. Such a setting prompts for a scale-bridging modeling approach. The theory should be used to unravel and understand complex optical processes in the nanomaterials and optimize materials and devices for selected applications. These aspects render the efficient and accurate modeling of such materials and devices a prime challenge. In my contribution, I will overview recent developments of such tools based on DFT/TD-DFT methods and explore three examples for applications of such materials.