Abstract
Hot carriers (HCs) generated by visible light in metal nanostructures present significant potential for various applications. Nevertheless, comprehending HCs at a microscopic level has been a formidable challenge. This research delves into the spatial distribution of HCs within thiolate-protected Au144(SCH3)60 cluster doped with copper through real-time time-dependent density functional theory (rt-TDDFT). By accurately adjusting a Gaussian laser pulse to correspond to the dominant photoabsorption frequencies, we reveal the formation of hot electrons and hot holes. Throughout all the examined configurations, it was noted that copper doping creates a more pronounced influence on the distribution of hot holes compared to hot electrons, indicating the potential for precise control over HC generation in nanoscale systems with well-defined electronic structures.
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