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research article
Infrared spectra at surfaces and interfaces from first principles: Evolution of the spectra across the Si(100)-SiO2 interface
We introduce a general scheme for calculating from first principles both the transverse-optical and longitudinal-optical infrared absorption spectra at surfaces or interfaces. A spatial decomposition of the spectra gives the evolution of the infrared activity across the considered system. Application to ultrathin oxides on silicon yields infrared spectra which reproduce the observed redshift of the high-frequency peaks for decreasing oxide thicknesses. This effect is shown to arise from the lengthening of the Si-O bonds in the substoichiometric oxide at the interface.
Type
research article
Author(s)
Date Issued
2005
Published in
Volume
95
Issue
18
Article Number
187402
Peer reviewed
REVIEWED
Written at
EPFL
EPFL units
Available on Infoscience
October 8, 2009
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