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Accelerating the Design of Multishell Upconverting Nanoparticles through Bayesian Optimization.

Xiaojing Xia1, Eric Sivonxay2, Brett A Helms1

  • 1The Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, California 94720, United States.

Nano Letters
|December 1, 2023
PubMed
Summary
This summary is machine-generated.

Bayesian optimization (BO) accelerates the design of brighter lanthanide-doped nanoparticles (UCNPs). This automated workflow significantly enhances ultraviolet and violet emission for advanced applications.

Keywords:
Bayesian optimizationkinetic Monte Carlomachine learningupconverting nanoparticle

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Area of Science:

  • Materials Science
  • Nanotechnology
  • Photonics

Background:

  • Lanthanide-doped nanoparticles (UCNPs) exhibit photon upconversion, crucial for applications in imaging, optoelectronics, and additive manufacturing.
  • Core/shell heterostructures enhance UCNP brightness, but optimizing their complex compositional and structural parameters is challenging.

Purpose of the Study:

  • To employ Bayesian optimization (BO) for discovering design rules for multishell UCNPs with enhanced ultraviolet and violet emission.
  • To accelerate the optimization of UCNP optical properties through an automated workflow.

Main Methods:

  • Utilized Bayesian optimization (BO) to guide the iterative design of multishell UCNP structures.
  • Employed kinetic Monte Carlo simulations to predict UCNP emission spectra for selected candidates.

Main Results:

  • Achieved a 10-fold increase in brightness for Yb3+/Er3+-codoped UCNPs in 22 iterations.
  • Attained a 110-fold increase in brightness for Yb3+/Er3+/Tm3+-codoped UCNPs in 40 iterations.
  • Demonstrated significant enhancement in ultraviolet and violet emission.

Conclusions:

  • Bayesian optimization provides an efficient automated workflow for designing high-performance UCNPs.
  • This approach accelerates the discovery of novel UCNPs with tailored optical properties.
  • The workflow is scalable to more complex UCNP structures, facilitating future materials development.