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18 June 2024 A multi-scale approach to simulate the nonlinear optical response of molecular nanomaterials in the bulk and from surfaces
Marjan Krstic, Benedikt Zerulla, Alejandro Luna Díaz, Christof Holzer, Dominik Beutel, Ivan Fernandez-Corbaton, Carsten Rockstuhl
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Proceedings Volume PC13023, Computational Optics 2024; PC1302303 (2024) https://doi.org/10.1117/12.3017174
Event: SPIE Optical Systems Design, 2024, Strasbourg, France
Abstract
Our work presents a novel workflow that bridges simulations at the quantum-level of molecular material properties with optical simulations at the device-level. By employing time-dependent density functional theory to characterize individual molecules in terms of their polarizabilities and first-order hyperpolarizabilities, we integrate this data into optical simulations of macroscopic optical devices grounded in scattering theory that, nevertheless, preserve information on the properties of individual molecules. Our novel approach enables the exploration of complex photonic devices made from molecules. We illustrate our methodology with three pertinent problems: (i) Second harmonic generation in thin films of molecular crystalline Urea. (ii) Surface second harmonic response from centrosymmetric 7,9-Dibromobenzo[h]quinolin-10-ol, where only the broken symmetry at the interface induces a second-order nonlinear process. (iii) SHG-CD from BINOL molecules. Our approach addresses the need for comprehensive theoretical descriptions of nonlinear light-matter interactions in complex molecular photonic devices, providing a valuable tool for applications in various fields.
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Marjan Krstic, Benedikt Zerulla, Alejandro Luna Díaz, Christof Holzer, Dominik Beutel, Ivan Fernandez-Corbaton, and Carsten Rockstuhl "A multi-scale approach to simulate the nonlinear optical response of molecular nanomaterials in the bulk and from surfaces", Proc. SPIE PC13023, Computational Optics 2024, PC1302303 (18 June 2024); https://doi.org/10.1117/12.3017174
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KEYWORDS
Optical simulations
Molecules
Nanomaterials
Optical surfaces
Second harmonic generation
Molecular photonics
Optical properties
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