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

技术概述：实时、时变密度泛函理论和伪原子蒙特卡罗/分子动力学计算将用于指导设计新的聚合物和枝状材料的分子和超分子（纳米/中尺度）结构，以实现转变的电活性（非线性光学、光电和电子）特性。新的实验技术将被开发和用于验证理论预测的性质。新的加工方法，如激光辅助电场极化和使用不同材料之间的电荷控制界面层将被研究。开发的材料将与硅光子学和其他新兴技术相结合，以展示技术成果，并刺激知识和技术向工业转移。由此产生的理论指导协议将通过材料合成、表征、处理和原型设备制造和评估来实施。预期的结果包括对软物质和纳米工程的理解的显著提高，以及与电子和光子学芯片级集成等应用相关的材料的技术性能的提高。这项研究的基础和应用性质引起了学生们的极大兴趣，并且与少数民族服务机构以及华盛顿大学的本科/研究生课程建立了强有力的合作关系。非技术总结：本研究的目的是基于最先进的量子（分子尺度）和统计（纳米/介观/宏观尺度）力学理论指导的集成，开发一种系统的方法，用于软物质（例如有机）非线性光学、光电和电子材料的性质的变进性改进。初步研究表明，理解复杂分子组分之间的方向依赖相互作用可以用来实现指数(摩尔？电光活动（电光信息相互转换的能力，如从计算机下载信息到因特网）等特性的改进。潜在的技术影响包括实现电子和光子（光学）信息技术的芯片级集成，显著提高效率的光伏设备，以及新一代传感器技术。这项工作的组织结构是一个具有跨学科专业知识的研究小组，以端到端的方式协调理论设计，材料合成，材料表征，材料加工和设备制造。事实证明，这种研发环境对学生和行业都很有吸引力。与少数民族服务机构和行业的密切互动产生了新产品和劳动力发展。

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.