• Davies, Joshua
• Sullivan, Philip A.
• Olbricht, Benjamin
• Eichinger, Bruce E.
• Benight, Stephanie
• Kosilkin, Ilya
• Robinson, Bruce H.
• Dalton, Larry R.
• Bale, Denise

Abstract

Time-dependent density functional theory quantum mechanical and pseudo-atomistic Monte Carlo statistical mechanical computations are used to guide the systematic improvement of organic electro-optic materials. In particular, the dependence of molecular first hyperpolarizability upon dielectric permittivity and optical frequency is defined as is the dependence of electric field poling-induced acentric order on a variety of intermolecular electrostatic interactions. A number of measurement techniques are used to obtain independent test of theoretical predictions of chromophore order. The conclusion of these studies is that electro-optic activity of even complex materials (multi-chromophore-containing dendrimers and composite materials containing several types of chromophores, i.e., binary chromophore organic glasses) can be predicted from first principles theory. Laser-assisted electric field poling applied to a binary chromophore organic glass is used to provided an additional test of theory. © 2010 American Chemical Society.

Topics

• density
• impedance spectroscopy
• theory
• glass
• glass
• composite
• density functional theory
• dendrimer