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arXiv · 2502.16251

Atomistic Theory of Plasmon-Induced Hot-carriers in Al Nanoparticles

Gengyue Dong·Simão João·Hanwen Jin·Johannes Lischner
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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 modelling 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 aluminium 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 environment dielectric constant. The insights from our study can inform experimental efforts towards highly efficient aluminum-based hot-carrier devices.

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Gengyue Dong, Simão João, Hanwen Jin, Johannes Lischner. 2025-10-31. Atomistic Theory of Plasmon-Induced Hot-carriers in Al Nanoparticles. https://arxiv.org/abs/2502.16251

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