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First-Principles Study of Photoexcited Defects in Polysilane Chains

  • J. W. Mintmire (a1), R. C. Mowrey (a1), D. W. Brenner (a1), B. I. Dunlap (a1) and C. T. White (a1)...


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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