• density-functional theory;
  • optical excitation spectra;
  • semiconductor nanoparticles


Thumbnail image of graphical abstract

In this paper, we will review our studies of large cadmium chalcogenide nanoparticles and present some new results on cadmium telluride systems. All calculations have been performed using density-functional based methods. The studies deal with the structural properties of saturated and unsaturated nanoparticles where the surfactants generally are hydrogen atoms or thiol groups. We have focused on the investigation of the density of states, the Mulliken charges, the eigenvalue spectra, and the spatial distributions of the frontier orbitals. Optical excitation spectra of pure CdS and CdSe/CdS core–shell systems have been calculated using a linear-response formalism. The reviewed studies are compared to the state of the art of modeling large cadmium chalcogenide particles.

Optical excitations in large saturated cadmium chalcogenide nanoparticles with several thousand atoms.