Initial stage of Si(001) surface oxidation from first-principles calculations
Article Abstract:
A comprehensive density-functional theory (DFT) study of the atomic structure, electronic properties and optical response of the Si(001) surface at the initial stages of oxidation is presented. The calculated anisotropy spectroscopy data in comparison with experiment suggest a considerable amount of surface disorder already after oxidation of the first monolayer.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2005
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Size dependence of the 2p-level shift of nanosolid silicon
Article Abstract:
The modeling exercise on the size-induced blue shift in the photoluminescence of nanosolid Si was extended to the size dependence of the Si-2p energy-level-shift measured using x-ray photoelectron spectroscopy (XPS). The results show consistency in both origin and trend of the core-level shift that of bang-gap expansion upon Si nanosolid formation.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2003
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