Computational design of bimetallic core-shell nanoparticles for hot-carrier photocatalysis
Abstract
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.
Authors aknowledge EPSRC under Grant No. EP/N005244/1 and the Thomas Young Center under Grant No.TYC-101. This work used the ARCHER UK National Supercomputing Service, which is funded by EPSRC (EP/L000202).- Publication:
-
APS March Meeting Abstracts
- Pub Date:
- 2019
- Bibcode:
- 2019APS..MARR19005R