Optical Properties of Phenylthiolate-Capped CdS Nanoparticles.

ABSTRACT: Using many-body perturbation theory, we study the optical properties of phenylthiolate-capped cadmium sulfide nanoparticles to understand the origin of the experimentally observed blue shift in those properties with decreasing particle size. We show that the absorption spectra predicted by many-body perturbation theory agree well with the experimentally measured spectra. The results of our calculations demonstrate that all low-energy excited states correspond to a mixture of two fundamental types of excitations: intraligand and ligand-to-metal charge-transfer excitations. We find that for each excited state, the intraligand excitation contribution is dominant and that bright excited states, corresponding to the clear peaks in the absorption spectra, have a larger ligand-to-metal charge-tra

SUBMITTER: Madden E 

PROVIDER: S-EPMC11770759 | biostudies-literature | 2025 Jan

REPOSITORIES: biostudies-literature