Improved Prediction of the Optical Properties of Coupled Chromophores for Electro-optics
Abstract
Organic electro-optic materials have the potential to lead to new technologies in optical signal conversion, processing, and switching. To improve communication speed and signaling, improved organic materials are crucial. Theory can provide guidelines for optimizing these materials, but there is a large gap in understanding when going from quantum mechanical (QM) models of a single organic electro-optic (OEO) chromophore to statistical mechanical models of OEO chromophore-polymer/dendrimer composites. This proposal aims to bridge that knowledge gap via large-scale QM calculations of coupled chromophores using the stream processing capabilities of graphical processing units (GPUs). GPUs have hundreds of processor cores; code optimized to take advantage of this technology can be used to massively accelerate calculations with a relatively small investment in computer hardware. With ground state density functional theory (DFT) and its excited state time-dependent corollary TDDFT implemented for GPU technology, we can perform ground and excited state QM calculations on systems of unprecedented size. Instead of focusing on the properties of a single chromophore, this project will compute the nonlinear optical properties of many chromophores together to build up macroscopic understanding via the following three objectives: (1) determine the best DFT method for EO properties of coupled chromophores, (2) relate structure and electronic properties to how OEO chromophores pack together, and (3) calculate the EO properties of coupled chromophores to correlate their relative distance and orientation to overall material properties. These calculations will increase our understanding of how OEO chromophores should be modified to increase acentric ordering and to increase macroscopic electro-optic activity in chromophore-incorporated polymers/dendrimers.
Document Details
- Document Type
- DoD Grant Award
- Publication Date
- Feb 11, 2016
- Source ID
- W911NF1510519
Entities
People
- Christine Isborn
Organizations
- Army Contracting Command
- Office of the Secretary of Defense
- University of California