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 NH 2 - , PH 2 - and SH - , which are rudiments of the organic ligands used to passivate the nanocrystals during growth. Th...

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Bibliographic Details
Main Authors: Csik, I., Mulvaney, P., Russo, S.P.
Format: Conference Proceeding
Language:English
Subjects:
Bonding
Chemistry
Computational modeling
Density functional theory
Nanocrystals
Optical surface waves
Passivation
Physics
Slabs
Surface reconstruction
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Summary: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 NH 2 - , PH 2 - 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.
ISSN:2150-3591
2150-3605
DOI:10.1109/ICONN.2006.340710