Next generation silicon-organic hybrid (SOH) and plasmonic-organic hybrid device architectures have led to renewed interest in organic electro-optic (OEO) materials for chipscale photonic integration under a different set of design constraints than for bulk devices. State-of-the art hybrid devices are capable of 10x the electro-optic activity of LiNb0<sub>3</sub>, the standard material for phase modulation, and far superior device footprints, power efficiency, and signal quality to competing device architectures. However, obtaining further improvements will require development of new electro-optic chromophores with ultra-large hyperpolarizabilities and capability to order well under nanoscale confinement. Multiscale modeling, combining classical condensed-phase simulations and molecular quantum mechanics, has provided many crucial observations that suggest how to design the next generation of OEO molecules. We are presently applying a combination of coarse-grained Monte Carlo models and DFT calculations to understand how key structural parameters affect the electro-optic activity of organic materials, including bottlenecks in chromophore design, as well as kinetic and surface effects on orientation of chromophores in response to electric fields. These calculations have already identified materials with perficted performance greater than twice that of the best state-of-the art OEO dyes. Furthermore, our initial calculations are intended to seed large-scale searches for emergent trends necessary to identify next-generation OEO materials capable of delivering an order of magnitude improvement over existing materials.

Computationally-driven development of OEO materials for nanoscale hybrid photonics

255th National Meeting (2018)

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