Hot carrier generation in metallic nanoparticles: impact of dopant atoms

Metallic nanoparticles are of grown interest for scientific and technologic applications. In these systems, the interaction between electromagnetic fields and the free electrons forms a collective localized surface plasmon resonance (LSPR). The decay of this excited LSPR through Landau damping results in a nonthermal distribution of electrons and holes, so-called hot carriers. The generation and harnessing of hot electrons and holes in metallic nanoparticles is of significant interest for applications in photocatalysis, photovoltaics and sensing. Bimetallic nanostructures have shown outstanding properties for enhancing plasmonic hot carrier generation as they contain plasmonic metals which afford highly efficient conversion of electromagnetic radiation into hot carriers. In this work, we study the plasmonic hot-carrier generation in magnesium nanoparticles with metal atoms dopants (Ag, Au, Cu, Pd and Pt) and the dependence of the generation rates of these hot holes and electrons on the number of atoms dopants using first-principles time-dependent density functional theory (TD-DFT) approach.