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The Influence of 5- and 6-Atom Rings on the Optical Properties of Amorphous Silicon Nitride. A Cluster Simulation

Published online by Cambridge University Press:  15 February 2011

R.M. Valladarest ,
A.G. Calles ,
Alexander Valladares  and
Ariel A. Valladares
R.M. Valladarest
Affiliation:
Depto. de Fisica, Fac. de Ciencias, UNAM, Apartado Postal 70-542, México, D.F., 04510, Mexico
A.G. Calles
Affiliation:
Depto. de Fisica, Fac. de Ciencias, UNAM, Apartado Postal 70-542, México, D.F., 04510, Mexico
Alexander Valladares
Affiliation:
Instituto de Investigaciones en Materiales, UNAM, Apartado Postal 70-360, México, D.F., 04510, Mexico
Ariel A. Valladares
Affiliation:
Instituto de Investigaciones en Materiales, UNAM, Apartado Postal 70-360, México, D.F., 04510, Mexico
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Abstract

We simulate α - Si21 –N2: H that contains 6-atom boat-type rings and a – Si17–iNi: H that contains 5-atom planar rings, where i = 0, 1 or 4. The simulations were carried out using the DFT-LDA approximation contained in the DMol code of MSI. We report calculations of impurity levels and relate these to the size of the gap and to the optical absorption curves for each cluster. A comparison is made between the two α – SiN clusters studied to analyze the effect of the ring topology.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 579: Symposium B – The Optical Properties of Materials , 1999 , 103
Copyright
Copyright © Materials Research Society 2000

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References

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