# Atomistic Theory of Hot-Carrier Generation in Aluminum Nanoparticles

## TL;DR

This paper explains how hot electrons and holes are generated in aluminum nanoparticles and how their energy distribution differs from other metals.

## Contribution

A new theoretical model combining Maxwell equations and tight-binding simulations is used to study hot-carrier generation in aluminum.

## Key findings

- The energetic distribution of hot carriers in aluminum is nearly constant across allowed energies.
- High-energy hot carriers near the Fermi level decrease at higher photon energies due to band structure effects.
- Hot-carrier properties depend on nanoparticle diameter and environmental dielectric constant.

## Abstract

Hot electrons and holes generated from the decay of localized
surface
plasmons (LSPs) in aluminum nanostructures have significant potential
for applications in photocatalysis, photodetection, and other optoelectronic
devices. Here, we present a theoretical study of hot-carrier generation
in aluminum nanospheres using a recently developed modeling approach
that combines a solution of the macroscopic Maxwell equation with
large-scale atomistic tight-binding simulations. Different from standard
plasmonic metals, such as gold or silver, we find that the energetic
distribution of hot electrons and holes in aluminum nanoparticles
is almost constant for all allowed energies. Only at relatively high
photon energies, a reduction of the generation rate of highly energetic
holes and electrons close to the Fermi level is observed, which is
attributed to band structure effects suppressing interband decay channels.
We also investigate the dependence of hot-carrier properties on the
nanoparticle diameter and the environmental dielectric constant. The
insights from our study can inform experimental efforts toward highly
efficient aluminum-based hot-carrier devices.