2023/01/19 by Daniel Sorvisto, Patrick Rinke, Sorvisto, Daniel +3
Materials Science · #Chemical Physics (physics.chem-ph) #Copper-based nanomaterials and applications #FOS: Physical sciences #Gold and Silver Nanoparticles Synthesis and Applications #Materials Science (cond-mat.mtrl-sci) #Mesoscale and Nanoscale Physics (cond-mat.mes-hall) #Nanocluster Synthesis and Applications #Optics (physics.optics)
paper · pdf · doi:10.48550/arxiv.2301.08217
openalex publication_date 2023/01/19 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
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.