研究目的
Investigating the contribution of d-bands to plasmon-induced hot carrier rates in metallic nanoparticles and comparing it with sp-band state to sp-band state transitions.
研究成果
The study concludes that d-to-sp transitions dominate hot carrier generation in larger nanoparticles (radii > 2.5 nm), while sp-to-sp transitions are more significant in smaller nanoparticles. The findings provide insights into optimizing nanoplasmonic devices for hot carrier generation.
研究不足
The study is limited by the approximation of perfectly flat d-bands and the neglect of other loss mechanisms such as phonon-mediated processes. The approach also requires further validation against first-principles calculations.
1：Experimental Design and Method Selection:
The study employs the envelope function technique to generalize the spherical well model for nanoparticle wavefunctions to flat d-bands, using Fermi’s golden rule to calculate hot carrier generation rates.
2：Sample Selection and Data Sources:
Spherical silver nanoparticles with radii up to 20 nm are used as the sample, with material parameters derived from first-principles density-functional theory (DFT) calculations.
3：List of Experimental Equipment and Materials:
The study utilizes theoretical models and computational tools, including the FHI-aims code for DFT calculations, with no specific experimental equipment mentioned.
4：Experimental Procedures and Operational Workflow:
The methodology involves solving the Schr?dinger equation for electrons in a spherical well, applying the envelope function method for d-bands, and calculating hot carrier rates using Fermi’s golden rule.
5：Data Analysis Methods:
The analysis includes evaluating the dependence of hot carrier rates on nanoparticle size and d-band energy, with results presented graphically.
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