Multi-Scale Theory Guided Development of Transformative Polymeric and Dendritic Electroactive Materials

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TECHNICAL SUMMARY:Real-time, time-dependent density functional theory and pseudo-atomistic Monte Carlo/molecular dynamics calculations will be used to guide the design of the molecular and supermolecular (nano/mesoscale) structure of new polymeric and dendritic materials for the realization of transformative electroactive (nonlinear optical, optoelectronic, and electronic) properties. New experimental techniques will be developed and used to verify theoretical prediction of properties. New processing methodologies such as laser-assisted electric field poling and the use of charge-controlling interfacial layers between disparate materials will be investigated. Materials developed will be integrated with silicon photonics and other emerging technologies to demonstrate technological gains and to stimulate knowledge and technology transfer to industry. The resultant theory-guided protocol will implemented through material synthesis, characterization, processing, and prototype device fabrication and evaluation. Anticipated outcomes include a dramatically improved understanding of soft matter and nanoscale engineering together with improved technological performance of materials related to applications such as chipscale integration of electronics and photonics. The fundamental and applied nature of the research is of great interest to students and strong collaborations have been developed with minority serving institutions as well as undergraduate/graduate programs at the University of Washington.NON-TECHNICAL SUMMARY:The objective of this research is development of a systematic approach for the transformative improvement of the properties of soft matter (e.g., organic) nonlinear optical, optoelectronic, and electronic materials based on integration of state-of-the-art quantum (molecular scale) and statistical (nano/meso/macroscopic scale) mechanical theoretical guidance. Preliminary research has demonstrated that an understanding of the direction-dependent interaction among complex molecular components can be used to achieve an exponential (Moore?s Law) improvement in properties such as electro-optic activity (the ability to interconvert electrical and optical information as in downloading information from a computer to the Internet). Potential technological impacts include enabling chipscale integration of electronic and photonic (optical) information technologies, photovoltaic devices with significantly improved efficiencies, and a new generation of sensor technologies. The organization structure of this effort is a small group of researchers with interdisciplinary expertise that coordinates, in an end-to-end manner, theoretical design, material synthesis, material characterization, material processing, and device fabrication. This research and development environment has proven attractive to students and to industry. Strong interactions with minority serving institutions and with industry have been developed yielding new products and workforce development.