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O: Fachverband Oberflächenphysik

O 24: Plasmonics and Nanooptics III: Light-Matter Interaction and Spectroscopy

O 24.9: Vortrag

Dienstag, 19. März 2024, 12:30–12:45, MA 042

Generative inverse design of functional molecules for plasmonic nanodevices — •Zsuzsanna Koczor-Benda, Shayantan Chaudhuri, Joe Gilkes, and Reinhard J. Maurer — University of Warwick, Coventry, United Kingdom

The interaction between molecules and strongly confined electromagnetic fields at metallic nanostructures results in extreme enhancement of molecular spectroscopic signals. This effect can be utilized in new nanoscale devices such as molecular terahertz (THz) detectors. However, to achieve high efficiency, molecules with highly specialized properties are required. We explore how quantum chemistry and machine learning methods can provide good candidate molecules for these applications. In particular, we investigate a promising new THz detection technique based on frequency upconversion by molecular vibrations. By screening databases containing millions of molecules, a two-orders-of-magnitude improvement of spectral intensity can be achieved. Generative machine learning provides a route for going beyond existing molecular databases, to instead design new functional molecules by biasing towards the desired properties. We discuss how recent developments in inverse property-driven design open the way for the targeted generation of molecules for THz detection.

Keywords: surface spectroscopy; quantum chemistry; machine learning; nanoplasmonics; molecule-metal interfaces