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First-Principles Study of Photoexcited Defects in Polysilane Chains

Published online by Cambridge University Press:  26 February 2011

J. W. Mintmire,
R. C. Mowrey,
D. W. Brenner,
B. I. Dunlap and
C. T. White
J. W. Mintmire
Affiliation:
Theoretical Chemistry Section, Naval Research Laboratory, Washington, DC 20375-5000
R. C. Mowrey
Affiliation:
Theoretical Chemistry Section, Naval Research Laboratory, Washington, DC 20375-5000
D. W. Brenner
Affiliation:
Theoretical Chemistry Section, Naval Research Laboratory, Washington, DC 20375-5000
B. I. Dunlap
Affiliation:
Theoretical Chemistry Section, Naval Research Laboratory, Washington, DC 20375-5000
C. T. White
Affiliation:
Theoretical Chemistry Section, Naval Research Laboratory, Washington, DC 20375-5000
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Abstract

Organopolysilane materials have recently demonstrated potential technological importance as positive photoresists, photoconductors, and nonlinear optical materials. Many of the technological applications of these materials depend intimately on the photoexcitation process in these materials, possibly resulting in either bond scission or the creation of mobile charge carriers. Herein we present some preliminary results of a model simulation of the photoexcitation process in oligomeric polysilane chains using a recently developed first-principles local-density functional method for the calculation of electronic structures,total energies, and gradients of the total energy with respect to nuclear coordinates.

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Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 209: Symposium K – Defects in Materials , 1990, 189
Copyright
Copyright © Materials Research Society 1991

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