Interplay between plasmon and single-particle excitations in a metal nanocluster

Jie Ma, Zhi Wang and Lin-Wang Wang ()
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Jie Ma: Lawrence Berkeley National Laboratory
Zhi Wang: Lawrence Berkeley National Laboratory
Lin-Wang Wang: Lawrence Berkeley National Laboratory

Nature Communications, 2015, vol. 6, issue 1, 1-11

Abstract: Abstract Plasmon-generated hot carriers are used in photovoltaic or photochemical applications. However, the interplays between the plasmon and single-particle excitations in nanosystems have not been theoretically addressed using ab initio methods. Here we show such interplays in a Ag55 nanocluster using real-time time-dependent density functional theory simulations. We find that the disappearance of the zero-frequency peak in the Fourier transform of the band-to-band transition coefficient is a hallmark of the plasmon. We show the importance of the d-states for hot-carrier generations. If the single-particle d-to-s excitations are resonant to the plasmon frequency, the majority of the plasmon energy will be converted into hot carriers, and the overall hot-carrier generation is enhanced by the plasmon; if such resonance does not exist, we observe an intriguing Rabi oscillation between the plasmon and hot carriers. Phonons play a minor role in plasmonic dynamics in such small systems. This study provides guidance on improving plasmonic applications.

Date: 2015
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DOI: 10.1038/ncomms10107

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