Electronic properties of semiconductor nanoparticles

The electronic properties of isolated semiconductor nanoparticles are calculated using a. parameterized density-functional method. We concentrate on II-VI, III-V, and IV semiconductors and consider structures that are derived from the zincblende, wurtzite, and diamond crystal structure. Both naked particles and particles with ligands that Saturate dangling bonds are studied. Also core/shell nanoparticles are included in the study. Special emphasis is put on the relative stability, on the overall charge distribution, and oil the energies and spatial properties of the frontier orbitals, which is of importance for optical properties.