Rational Design of High Dielectric Constant and Low Loss Dipolar Glass Polymers with Enhanced Orientational Polarization

非技术性总结：柔性混合电子产品已被发现有许多应用，包括人体性能监测、可穿戴医疗传感器、信息存储和软机器人。柔性电子产品不可或缺的组件是可印刷的介电层，它可以调节半导体中的电流。针对这一需求，本项目旨在设计和开发新型可印刷高性能介电聚合物。在这个项目中，聚合物理论家将使用先进的计算机模拟来设计和预测这些新材料的介电性能。聚合物化学家将合成设计的介电聚合物，其各种特性和性能将由聚合物物理学家（他也将协调研究）表征。 该项目将建立理论预测、化学合成和聚合物表征之间的闭环，以加快进展。如果成功的话，不仅将推进我们对聚合物介电现象的了解，而且新的可印刷介电材料可以用于未来的柔性电子和能源相关应用。除了其工业相关性外，该项目还将为科学，技术，工程和数学（STEM）的教育和推广提供一个全面的平台。该项目旨在让本科生和高中生参与研究，并加强多样性。它也将有利于本科/研究生课程先进的聚合物工程，其中将包括聚合物的电气性能的实际应用。鼓励学生在当地和主要的国家会议上展示他们的发现。技术总结：高性能的可印刷栅极电介质是未来柔性场效应晶体管（FET）的重要组成部分。为了提高性能，过去的研究集中在减小栅极电介质的厚度，例如，通过自组装单层。尽管使用双金属氧化物可以实现高电容密度，但由于双金属氧化物膜对固有缺陷（例如针孔和晶界）的敏感性，可制造性一直具有挑战性。为了规避这一制造挑战，必须大幅增加可印刷栅介质的介电常数，同时保持低介电损耗。此外，门极整流器应具有良好的机械稳定性和在宽频率范围内对外部场的良好响应。为了实现可靠的可印刷/柔性FET，该项目旨在设计和开发具有固有微孔性的新型高介电常数和低损耗偶极玻璃聚合物（DG-PIM）。首先，理论分析和计算机模拟使用混合全原子和粗粒分子动力学将指导DG-PIM的设计和合成。将采用后修饰将常规PIM转化为新型DG聚合物。结构和介电性能将被表征，计算机模拟研究将在实验结果的基础上进行改进。通过计算机模拟、聚合物合成、结构/性能表征和反馈的循环，将充分探索所提出的DG-PIM中增强的取向极化，并改进新材料的生产。

NON-TECHNICAL SUMMARY:Numerous applications have been found for flexible hybrid electronics, including human performance monitoring, wearable medical sensors, information storage, and soft robotics. An indispensable component for flexible electronics is the printable dielectric layer, which regulates the electric current in the semiconductor. In response to this demand, this project is aimed at the design and development of novel printable high-performance dielectric polymers. In this project, a polymer theoretician will use advanced computer simulation to design and predict the dielectric properties for these new materials. A polymer chemist will synthesize the designed dielectric polymers, whose various properties and performance will be characterized by a polymer physicist (who will also be coordinating the research). A close loop among theoretical prediction, chemical synthesis, and polymer characterization will be built in the project to accelerate the progress. If successful, not only will our knowledge on polymer dielectric phenomena be advanced, but also new printable dielectric materials could ensue for future flexible electronics and energy-related applications. In addition to its industrial relevance, this project will also provide a comprehensive platform for education and outreach on science, technology, engineering, and mathematics (STEM). The project is aimed to include undergraduates and high-school students in research and to enhance diversity. It will also benefit an undergraduate/graduate course on Advanced Polymer Engineering which will include electrical properties of polymers for practical applications. Students will be encouraged to present their findings at local and major national meetings.TECHNICAL SUMMARY:A high-performance printable gate dielectric is an important component for future flexible field-effect transistors (FETs). To enhance the performance, past research has focused on decreasing the thickness of the gate dielectric, e.g., via self-assembled monolayers. Although high capacitance density can be achieved using ultrathin dielectrics, manufacturability has been challenging due to the susceptibility of ultrathin films to intrinsic defects, such as pinholes and grain boundaries. To circumvent this manufacturing challenge, the dielectric constant of printable gate dielectrics has to be substantially increased while keeping the dielectric loss low. In addition, gate dielectrics should have good mechanical stability and good response to external fields in a wide range of frequencies. To realize reliable printable/flexible FETs, this project aims to design and develop novel high-dielectric-constant and low-loss dipolar glass polymers with intrinsic microporosity (DG-PIMs). First, theoretical analysis and computer simulation using mixed full atomistic and coarse-grained molecular dynamics will guide the design and synthesis of DG-PIMs. Post-modifications will be employed to convert conventional PIMs into novel DG polymers. Both structural and dielectric properties will be characterized, and computer simulation studies will be refined on the basis of the experimental results. Through this cycle of computer simulation, polymer synthesis, structure/property characterization, and feedback, enhanced orientational polarization in the proposed DG-PIMs will be fully explored and improved new materials produced.