Identification of fullerene-like CdSe nanoparticles from optical spectroscopy calculations

TL;DR

This paper uses density functional theory to analyze the optical absorption of CdSe nanoparticles, confirming the synthesis of novel fullerene-like structures through comparison with experimental spectra.

Contribution

It introduces a computational approach to identify fullerene-like CdSe nanoparticles from optical spectra, expanding understanding of their electronic properties.

Findings

Confirmation of fullerene-like CdSe clusters via optical spectra

Identification of size-dependent optical properties

Validation of computational predictions with experimental data

Abstract

Semiconducting nanoparticles are the building blocks of optical nanodevices as their electronic states, and therefore light absorption and emission, can be controlled by modifying their size and shape. CdSe is perhaps the most studied of these nanoparticles, due to the efficiency of its synthesis, the high quality of the resulting samples, and the fact that the optical gap is in the visible range. In this article, we study light absorption of CdSe nanostructures with sizes up to 1.5 nm within density functional theory. We study both bulk fragments with wurtzite symmetry and novel fullerene-like core-cage structures. The comparison with recent experimental optical spectra allows us to confirm the synthesis of these fullerene-like CdSe clusters.