Density Functional ab-initio study of passivated nonpolar wurtzite CdSe surfaces

The researchers have used ab-initio density functional theory to study prototypical nonpolar facets of CdSe nanocrystals. The (10bar10) and (11bar20) facets were passivated with NH₂ ^-, PH₂ ^- and SH^-, which are rudiments of the organic ligands used to passivate the nanocrystals during growth. The electronic properties of the surface/ligand systems are presented via preliminary results from electronic density of states and full (and partial) charge densities. Some results included N states inside the band gap.