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Heavily-doped semiconductor nanocrystals (NCs) represent a novel class of plasmonic materials: their hyper-tunable plasmonic resonances play a key role in different nanotechnology applications. The plasmonic properties of doped semiconductor NCs have been, to date, mainly modeled using (semi-)classical theoretical approaches in contrast to conventional metallic NCs for which ab initio plasmonics based on Time-Dependent Density Functional Theory (TD-DFT) calculations have now become the standard reference. In this work, we aim at filling this gap by presenting a TD-DFT study on the optical properties of silicon NCs doped with an increasing number of excess electrons (dynamical doping). We have considered spherical NCs of different sizes (up to a diamater of 2.4 nm) embedded into an external polarizable medium, which turned out to be very important to obtain stable ground-state configurations …
Publication date: 
1 Apr 2019

Fabio Della Sala, Maria Pezzolla, Stefania D'Agostino, Eduardo Fabiano

Biblio References: 
ACS Photonics