Modeling the optical behavior of complex organic media : From molecules to materials

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalpeer-review

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Author(s)

  • Philip A. Sullivan
  • Harrison L. Rommel
  • Yoshinari Takimoto
  • Scott R. Hammond
  • Denise H. Bale
  • Benjamin C. Olbricht
  • Yi Liao
  • John Rehr
  • Bruce E. Eichingery
  • Philip J. Reid
  • Larry R. Dalton
  • Bruce H. Robinson

Detail(s)

Original languageEnglish
Pages (from-to)15581-15588
Journal / PublicationJournal of Physical Chemistry B
Volume113
Issue number47
Publication statusPublished - 26 Nov 2009
Externally publishedYes

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.

Citation Format(s)

Modeling the optical behavior of complex organic media : From molecules to materials. / Sullivan, Philip A.; Rommel, Harrison L.; Takimoto, Yoshinari; Hammond, Scott R.; Bale, Denise H.; Olbricht, Benjamin C.; Liao, Yi; Rehr, John; Eichingery, Bruce E.; Jen, Alex K.-Y.; Reid, Philip J.; Dalton, Larry R.; Robinson, Bruce H.

In: Journal of Physical Chemistry B, Vol. 113, No. 47, 26.11.2009, p. 15581-15588.

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalpeer-review