  Bimetallic nanostructures combining plasmonic and catalytic metals are
promising for tailoring and enhancing plasmonic hot-carrier generation utilized
in plasmonic catalysis. In this work, we study the plasmonic hot-carrier
generation in noble metal nanoparticles (Ag, Au, Cu) with single-atom dopants
(Ag, Au, Cu, Pd, Pt) with first-principles time-dependent density-functional
theory calculations. Our results show that the local hot-carrier generation at
the dopant atom is significantly altered by the dopant element while the
plasmonic response of the nanoparticle as a whole is not significantly
affected. In particular, hot holes at the dopant atom originate from the
discrete d-electron states of the dopant. The energies of these d-electron
states, and hence those of the hot holes, depend on the dopant element, which
opens up the possibility to tune hot-carrier generation with suitable dopants.
