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Optical Absorption and Electronic Excitations in Hydrogenated Silicon Clusters

Published online by Cambridge University Press:  15 February 2011

Igor Vasiliev ,
Serdar Öĝüt  and
James R. Chelikowsky
Igor Vasiliev
Affiliation:
Department of Chemical Engineering and Material Science, Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455
Serdar Öĝüt
Affiliation:
Department of Chemical Engineering and Material Science, Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455
James R. Chelikowsky
Affiliation:
Department of Chemical Engineering and Material Science, Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455
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Abstract

The study of electronic excitations in hydrogen terminated silicon clusters is important for understanding the optical properties of confined systems such as quantum dots and porous silicon. Here we calculate the excitation energies and absorption spectra for SinHm clusters using linear response theory within the time-dependent local density approximation (TDLDA). We find the computed excitation energies and photoabsorption gaps agree with available experimental data. The TDLDA optical absorption spectra exhibit a substantial blue shift with respect to the spectra calculated within the time-independent local density approximation. This trend is consistent with other theoretical calculations for excited state properties, such as the Bethe-Salpeter technique.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 579: Symposium B – The Optical Properties of Materials , 1999 , 91
Copyright
Copyright © Materials Research Society 2000

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