Hot-Carrier Generation in Plasmonic Nanoparticles: The Importance of Atomic Structure
Artikel i vetenskaplig tidskrift, 2020

Metal nanoparticles are attractive for plasmon-enhanced generation of hot carriers, which may be harnessed in photochemical reactions. In this work, we analyze the coherent femtosecond dynamics of photon absorption, plasmon formation, and subsequent hot-carrier generation through plasmon dephasing using first-principles simulations. We predict the energetic and spatial hot-carrier distributions in small metal nanoparticles and show that the distribution of hot electrons is very sensitive to the local structure. Our results show that surface sites exhibit enhanced hot-electron generation in comparison to the bulk of the nanoparticle. Although the details of the distribution depend on particle size and shape, as a general trend, lower-coordinated surface sites such as corners, edges, and {100} facets exhibit a higher proportion of hot electrons than higher-coordinated surface sites such as {111} facets or the core sites. The present results thereby demonstrate how hot carriers could be tailored by careful design of atomic-scale structures in nanoscale systems.

hot electrons

plasmon dephasing

time-dependent density functional theory

hot carriers

atomic scale

plasmon decay


Tuomas Rossi

Chalmers, Fysik, Material- och ytteori

Paul Erhart

Chalmers, Fysik, Kondenserad materie- och materialteori

Mikael Kuisma

Jyväskylän Yliopisto

ACS Nano

1936-0851 (ISSN) 1936-086X (eISSN)

Vol. 14 8 9963-9971

Towards nanoscale reality in plasmonic hot-carrier generation (RealNanoPlasmon)

Europeiska kommissionen (EU) (EC/H2020/838996), 2019-04-01 -- 2021-03-31.


Atom- och molekylfysik och optik

Den kondenserade materiens fysik





Relaterade dataset

Data for "Hot-Carrier Generation in Plasmonic Nanoparticles: The Importance of Atomic Structure" [dataset]

DOI: 10.5281/zenodo.3927527

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