Computational design of bimetallic core-shell nanoparticles for hot-carrier photocatalysis*

Modelling nanoplasmonic devices with tailored properties for photocatalytic, optoelectronic and photovoltaic applications is an important and interesting research field that can lead to groundbreaking technological discoveries. However, developing a quantitative description of nanoplasmonic systems is challenging as quantum-mechanical theories of electrons in large nanoparticles must be combined with nanophotonic approaches.
In this talk, we present an approach which combines a material-specific effective mass theory for the electrons in core-shell nanoparticles with a quasi-static description of the plasmon potential. We studied 100 different combinations of bimetallic core-shell nanoparticles and found that systems with alkali-metal cores and transition-metal shells exhibit the highest figure of merit for water splitting. We discovered that the electronic structure of such systems features a two-dimensional electron gas in the shell which accounts for their high photocatalytic efficiency.