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Optical Properties of Silicon Nanocrystals: A First Principles Study

Published online by Cambridge University Press:  15 February 2011

Serdar Ögüt ,
James R. Chelikowsky  and
Steven G. Louie
Serdar Ögüt
Affiliation:
Departmnent of Chemical Engineering and Material Science. Minnesota Superconmputing Institute. University of Minnesota. Minneapolis. Minnesota 55455
James R. Chelikowsky
Affiliation:
Departmnent of Chemical Engineering and Material Science. Minnesota Superconmputing Institute. University of Minnesota. Minneapolis. Minnesota 55455
Steven G. Louie
Affiliation:
Department of Physics. University of California at Berkeley. and Materials Science Division. Lawrence Berkeley National Laboratory, Berkeley. California 94720
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Abstract

Ab initio quasiparticle gaps. self-energy corrections. exciton Coulomb energies. and optical gaps of Si nanocrystals are calculated using the higher-order finite difference psendopotential method. The calculations are performed in real space on hydrogen-passivated Si clusters with diameters up to 30 A (> 1000 atoins). The size-dependent self-enerkgy correction is enhanced substantially compared to bulk. and quantum confinement and reduced electronic screening result in appreciable excitonic Coulomb energies. Calculated optical gaps are in very good agreement with absorption data from Si nanocrystals.

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Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 579: Symposium B – The Optical Properties of Materials , 1999 , 81
Copyright
Copyright © Materials Research Society 2000

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