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
Copyright Status
Unknown
Socpus ID
71549117068 (Scopus)
Source API URL
https://api.elsevier.com/content/abstract/scopus_id/71549117068
STARS Citation
Sullivan, Philip A.; Rommel, Harrison L.; Takimoto, Yoshinari; Hammond, Scott R.; and Bale, Denise H., "Modeling The Optical Behavior Of Complex Organic Media: From Molecules To Materials" (2009). Scopus Export 2000s. 11127.
https://stars.library.ucf.edu/scopus2000/11127