Title

Modeling The Optical Behavior Of Complex Organic Media: From Molecules To Materials

Abstract

For the past three decades, a full understanding of the electro-optic (EO) effect in amorphous organic media has remained elusive. Calculating a bulk material property from fundamental molecular properties, intermolecular electrostatic forces, and field-induced net acentric dipolar order has proven to be very challenging. Moreover, there has been a gap between ab initio quantum-mechanical (QM) predictions of molecular properties and their experimental verification at the level of bulk materials and devices. This report unifies QM-based estimates of molecular properties with the statistical mechanical interpretation of the order in solid phases of electric-field-poled, amorphous, organic dipolar chromophore-containing materials. By combining interdependent statistical and quantum mechanical methods, bulk material EO properties are predicted. Dipolar order in bulk, amorphous phases of EO materials can be understood in terms of simple coarse-grained force field models when the dielectric properties of the media are taken into account. Parameters used in the statistical mechanical modeling are not adjusted from the QM-based values, yet the agreement with the experimentally determined electro-optic coefficient is excellent. © 2009 American Chemical Society.

Publication Date

11-26-2009

Publication Title

Journal of Physical Chemistry B

Volume

113

Issue

47

Number of Pages

15581-15588

Document Type

Article

Personal Identifier

scopus

DOI Link

https://doi.org/10.1021/jp908057d

Socpus ID

71549117068 (Scopus)

Source API URL

https://api.elsevier.com/content/abstract/scopus_id/71549117068

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