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Proceedings Paper

Quantum mechanical characterization of the microscopic structure and nonlinear optical properties of radiation-induced defects in a-SiO2
Author(s): Shashi P. Karna; Antonio Ferreira; Robert D. Pugh; Charles P. Brothers; Babu B.K. Singaraju
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Paper Abstract

We have used ab initio Hartree-Fock theory to characterize the microscopic structure and the nonlinear optical (NLO) properties of the over-coordinated oxygen hole center observed in radiation-exposed SiO2 films. Our calculations indicate that a proton (H+) forms a stable bond with a divalent oxygen atom in the Si-O-Si network at an equilibrium r(O-H) approximately equals 1.005 angstrom and also leads to an enhancement in the microscopic NLO response of the local structure by a factor of 4 or more. In the absence of the over-coordinating H+, the dipole, moment and the second-order NLO response of the Si- O-Si cluster is extremely small. Protonation of a bridging O atom distorts the electron charge cloud in the direction of the O-H bonding and also reduces the gap between the filled and the vacant energy levels. This leads to a substantial increase in the magnitude of the dipole moment vector and the component of the second-order NLO susceptibility along the O-H bond.

Paper Details

Date Published: 18 October 1996
PDF: 5 pages
Proc. SPIE 2811, Photonics for Space Environments IV, (18 October 1996);
Show Author Affiliations
Shashi P. Karna, Air Force Phillips Lab. (United States)
Antonio Ferreira, Air Force Phillips Lab. (United States)
Robert D. Pugh, Air Force Phillips Lab. (United States)
Charles P. Brothers, Air Force Phillips Lab. (United States)
Babu B.K. Singaraju, Air Force Phillips Lab. (United States)

Published in SPIE Proceedings Vol. 2811:
Photonics for Space Environments IV
Edward W. Taylor, Editor(s)

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