Accelerated Design of Gold Nanoparticles with Enhanced Plasmonic Performance

Finding the optimal dimensions of metal nanoparticles to maximize their plas- monic performance in targeted applications is a complex and time-consuming process that typically requires a trial-and-error approach. Here we propose a universal pipeline that integrates Bayesian optimization with electrodynamics simulations to find optimal dimensions of gold bipyramids with superior plasmonic performance in photothermal efficiency, enhancement of Raman scattering and photoluminescence, strong coupling between plasmon and exciton, and aggregation-induced color difference. Our workflow is a straightforward tool for plasmonic nanoparticle design, setting their optimal dimensions for targeted applications.