Abstract
The generation of hot carriers (HCs) through the excitation of localized surface plasmon resonance (LSPR) in metal nanostructures is a fascinating phenomenon that fuels both fundamental and applied research. However, gaining insights into HCs at a microscopic level has posed a complex challenge, limiting our ability to create efficient nanoantennas that utilize these energized carriers. In this investigation, we employ real-time time-dependent density functional theory (rt-TDDFT) calculations to examine the creation and distribution of HCs within a model composite system consisting of a silver (Ag) nanodisk and a carbon monoxide (CO) molecule. We find that the creation and distribution of HCs are notably affected by the CO adsorption site. Particularly, when the CO molecule adsorbs onto the hollow site of the Ag nanodisk, it exhibits the highest potential among various composite systems in terms of structural stability, enhanced orbital hybridization, and HC generation and transfer. Utilizing a Gaussian laser pulse adjusted to match the LSPR frequency, we observe a marked buildup of hot electrons and hot holes on the C and O atoms. Conversely, the region encompassing the C-O bond exhibits a depletion of hot electrons and hot holes. We believe that these findings could have significant implications in the field of HC photocatalysis.
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