Density functional study of surface passivation of nonpolar wurtzite CdSe surfaces

Csik, I, Russo, S and Mulvaney, P 2008, 'Density functional study of surface passivation of nonpolar wurtzite CdSe surfaces', Journal of Physical Chemistry C, vol. 112, no. 51, pp. 20413-20417.


Document type: Journal Article
Collection: Journal Articles

Title Density functional study of surface passivation of nonpolar wurtzite CdSe surfaces
Author(s) Csik, I
Russo, S
Mulvaney, P
Year 2008
Journal name Journal of Physical Chemistry C
Volume number 112
Issue number 51
Start page 20413
End page 20417
Total pages 5
Publisher American Chemical Society
Abstract The reconstructed geometries, surface energies, surfactant adsorption energies, and work function have been calculated for the nonpolar (101¯0) and (112¯0) surfaces of wurtzite CdSe. This study was undertaken in the framework of ab initio density functional theory. Passivation with an amine or phosphine group lowers the surface energy of both nonpolar surfaces. However, thiol passivation of (101¯0) increases its surface energy. Both (101¯0) and (112¯0) tend to maintain their bulklike structure more so when passivated. The surface work function of (101¯0) and (112¯0) decreased with amine and phosphine passivation; amine had a more marked effect. Thiol passivation, on the other hand, increased the work function of both surfaces studied.
Subject Physical Chemistry not elsewhere classified
Keyword(s) DFT
CdSe
adsorption
amines
cadmium alloys
cadmium compounds
density functional theory
interfacial energy
organic compounds
phosphorus compounds
surface active agents
surface chemistry
surface tension
work function
zinc sulfide
DOI - identifier 10.1021/jp805074b
Copyright notice © 2008 American Chemical Society.
ISSN 1932-7447
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