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A Cluster Calculation of B and P Impurities in Amorphous Silicon

Published online by Cambridge University Press:  26 February 2011

L. Enrique Sansores ,
R.M. Valladares ,
J.A. Cogordan  and
A.A. Valladares
L. Enrique Sansores
Affiliation:
Instituto de Investigaciones en Materiales, UNAM, Apartado Postal 70–360, 04510 México D. F., México.
R.M. Valladares
Affiliation:
Instituto de Investigaciones en Materiales, UNAM, Apartado Postal 70–360, 04510 México D. F., México.
J.A. Cogordan
Affiliation:
Instituto de Investigaciones en Materiales, UNAM, Apartado Postal 70–360, 04510 México D. F., México.
A.A. Valladares
Affiliation:
Instituto de Investigaciones en Materiales, UNAM, Apartado Postal 70–360, 04510 México D. F., México.
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Abstract

The local density of states and charge density contours of clusters of the type ISi20H28, where I can be Si, B or P, was calculated using the well-known pseudopotential SCF Hartree-Fock Method (and the HONDO Program). It is found that the covalent nature of the bonding in pure silicon gets altered and gives rise to an ionic component when B and P are substituted in the center of the cluster. Also, the local density of states in the neighborhood of a Si atom, nearest neighbor to the center of the cluster, show a splitting of the p-states at the top of the valence band in pure silicon when B is substituted, and a new p-state appears in the band gap when P is sustituted. These results are analyzed in the light of the local changes and its relevance to the solid state properties.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 209: Symposium K – Defects in Materials , 1990 , 183
Copyright
Copyright © Materials Research Society 1991

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References

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