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A Study Towards the Design of Materials for Nonlinear Optical Applications Using First Principle Calculations

Published online by Cambridge University Press:  10 February 2011

Kiet A. Nguyen ,
Paul N. Day  and
Ruth Pachter
Kiet A. Nguyen
Affiliation:
Air Force Research Laboratory, Materials and Manufacturing Directorate, AFRL/MLPJ, Wright-Patterson Air Force Base, Ohio 45433-7702, [email protected]
Paul N. Day
Affiliation:
Air Force Research Laboratory, Materials and Manufacturing Directorate, AFRL/MLPJ, Wright-Patterson Air Force Base, Ohio 45433-7702, [email protected]
Ruth Pachter
Affiliation:
Air Force Research Laboratory, Materials and Manufacturing Directorate, AFRL/MLPJ, Wright-Patterson Air Force Base, Ohio 45433-7702, [email protected]
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Abstract

Electronic structure calculations are carried out to predict properties of reverse saturable absorption (RSA) materials that are important in nonlinear optical (NLO) applications. The RSA dyes under investigation are zinc porphyrins with a combination of halogen and phenyl substituents. The computed data include electronic spectra for the ground and triplet excited states as well as ionization potentials. These properties are important in predicting the performance of NLO materials. Since comprehensive data are not available, we begin with the basic porphyrin unit, then systematically replace the peripheral hydrogens of porphin with halogen and phenyl groups to study the substituent effects. The results of halogenated porphyrins and halogenated tetraphenylporphyrins provide insightful accounts of effects of phenyl, fluoro, chloro, and bromo substituents on the spectra of these systems. The computed spectra and IPs are in excellent agreement with available experimental data.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 597: Symposium PP – Thin Films for Optical Waveguide Devices & Materials … , 1999 , 325
Copyright
Copyright © Materials Research Society 2000

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