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Empirical Tight-Binding Applied to Silicon Nanoclusters

Published online by Cambridge University Press:  10 February 2011

G. Allan ,
C. Delerue  and
M. Lannoo
G. Allan
Affiliation:
Institut d'Electronique et de Microélectronique du Nord, Département Institut Supérieur d'Electronique du Nord, BP 69, 59652 Villeneuve d'Ascq Cedex, France, gal@isen.fr
C. Delerue
Affiliation:
Institut d'Electronique et de Microélectronique du Nord, Département Institut Supérieur d'Electronique du Nord, BP 69, 59652 Villeneuve d'Ascq Cedex, France, gal@isen.fr
M. Lannoo
Affiliation:
Institut d'Electronique et de Microélectronique du Nord, Département Institut Supérieur d'Electronique du Nord, BP 69, 59652 Villeneuve d'Ascq Cedex, France, gal@isen.fr
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Abstract

The calculation of the electronic structure of silicon nanostructures is used to discuss the accuracy of results obtained by the tight-binding method. We first show that the level of refinement of the tight-binding approximation must be adapted to the calculated property. For example, an accurate description of both the valence and conduction bands which can be achieved with a 3rd-nearest neighbor approximation is necessary to calculate the variation of the gap energy with the silicon crystallite size. The sp3s* model which gives a bad description of the conduction band underestimates the confinement energy but can give good results when it is used to determine the variation of the crystallite band gap with pressure. To study Si-III (BC-8) nanocrystallites, we show that a good description of the bulk band structure can be obtained with non-orthogonal tight-binding but due to the large number of nearest neighbors one must take analytical variations of the parameter with interatomic distances. The parameters involved in these expressions can be easily fitted to the bulk band structures using the k-point symmetry without requiring the use of group theory. Finally we discuss the effect of increasing the size of the minimal-basis set and we show that it would be possible to get the values of the tight-binding parameters from a first-principles localized states band structure calculation avoiding the fit to the energy dispersion curves.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 491: Symposium R – Tight Binding Approach to Computational Materials Science , 1997 , 299
Copyright
Copyright © Materials Research Society 1998

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References

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