Single-atom dopants in metallic nanoparticles can offer high tunability for plasmonic-catalytic applications

The CEST group members Daniel Sorvisto, Tuomas Rossi, and Patrick Rinke recently published their computational exploration of single-atom dopant effects in plasmonic nanoparticles. The goal of the study was to analyze the effects of doping on the hot-carrier generation in the nanoparticle and the extent to which hot carriers can be tuned. Computations are based on Kohn-Sham DFT and TDDFT. Two different nanoparticle structures of a few hundred atoms, three different plasmonic metals, and five different catalytic metals are included in the study. Results show that the local hot-carrier generation can be tuned by choosing the right dopant element while the plasmonic response of the nanoparticle as a whole is not significantly affected by the dopant. As the resonant wavelengths of nanoparticles can also be tuned by the overall shape, size, and composition of the nanoparticle, the findings of the study indicate that plasmonic nanoparticles could be simultaneously tailored to absorb light efficiently and generate hot carriers tuned to a specific purpose. An interesting next step would be to study the catalytic performance and include the interactions between the nanoparticles and reactant molecules in the modeling.

The paper is published in The Journal of Physical Chemistry C (doi.org/10.1021/acs.jpcc.3c01998).