Density Functional ab-initio study of passivated non-polar wurtzite CdSe surfaces

Abstract

The researchers have used ab-initio Density Functional Theory to study prototypical non-polar 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. © 2006 IEEE.