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Accelerated design of gold nanoparticles with enhanced plasmonic performance
José Luis Montaño-Priede1, Anish Rao1, Ana Sánchez-Iglesias1
1Centro de Física de Materiales (CFM-MPC), CSIC-UPV/EHU, Paseo Manuel de Lardizabal 5, 20018 Donostia, Spain.
Science Advances
|August 15, 2025
Summary
This study introduces a streamlined pipeline using Bayesian optimization and simulations to determine optimal gold bipyramid dimensions for enhanced plasmonic performance, improving photothermal efficiency and optical properties.
Area of Science:
- Nanotechnology and Materials Science
- Computational Physics and Chemistry
Background:
- Optimizing metal nanoparticle dimensions for specific plasmonic applications is challenging and often relies on inefficient trial-and-error methods.
- Tailoring plasmonic properties requires precise control over nanoparticle geometry, which is difficult to achieve computationally.
- Existing methods lack a universal approach for designing nanoparticles with multiple superior plasmonic functionalities.
Purpose of the Study:
- To develop a universal computational pipeline for designing metal nanoparticles with optimized dimensions.
- To integrate Bayesian optimization with electrodynamics simulations for efficient nanoparticle design.
- To identify gold bipyramid dimensions that maximize photothermal efficiency, enhance Raman scattering and photoluminescence, and control aggregation-induced color changes.
Main Methods:
- A workflow combining Bayesian optimization and electrodynamics simulations was developed.
- The pipeline was used to find optimal dimensions for gold bipyramids.
- Simulations focused on evaluating photothermal efficiency, Raman scattering enhancement, photoluminescence enhancement, plasmon-exciton coupling, and aggregation-induced color difference.
Main Results:
- The pipeline successfully identified gold bipyramid dimensions yielding superior plasmonic performance across multiple targeted applications.
- Demonstrated enhanced photothermal efficiency and significant improvements in Raman scattering and photoluminescence.
- Achieved control over strong coupling between plasmon and exciton, and aggregation-induced color difference.
Conclusions:
- The proposed pipeline offers a straightforward and efficient tool for designing plasmonic nanoparticles.
- Optimal dimensions for gold bipyramids can be determined for diverse applications, maximizing their plasmonic performance.
- This integrated approach accelerates the discovery and design of functional nanomaterials.
