Excited-State and Interfacial Properties of Electrically and Optically Active Pi-Conjugated Materials

亚利桑那大学的Jean-Luc Bredas教授得到了化学系先进材料和加工计划的支持，与实验者密切合作，开展理论计算和模型研究。这些研究是为了验证理论(从头算和包括量子化学在内的半经验技术)的方法，并确定微观分子性质和宏观整体性质之间的关系。低聚硫吩类、聚对苯亚乙撑、相关共轭聚合物及其基态、电离态和最低激发态的衍生物将被用来评估发生在有机-有机界面和有机-金属界面的电子结构和电荷转移过程。从这些研究中获得的知识将有助于提高发光二极管等电子材料和设备的性能和效率。根据该奖项成立的计算材料化学小组将对学生的材料化学教育产生重大影响。电子材料的计算和建模研究将与实验研究科学家密切合作。这些研究将为优化电子材料和由其制备的器件的功能提供理论信息。此外，这些研究还将提供以低成本设计和制造发光二极管等高效光学器件的技术。计算材料化学小组将为这一新兴领域的学生提供培训和实践经验。

Professor Jean-Luc Bredas of the University of Arizona is supported by the Advanced Materials and Processing Program in the Chemistry Division to carry out theoretical calculations and modeling studies with close collaboration with experimentalists. These studies are to verify the theoretical (ab initio and semiempirical techniques including quantum chemistry) approaches, and to determine the relationship between microscopic molecular properties and the macroscopic bulk properties of conjugated polymers. Oligothiophenes, poly (p-phenylene vinylene), related conjugated polymers and their derivatives in their ground-, ionized- and lowest excited states will be evaluated for electronic structures and charge transfer processes taking place at organic-organic interfaces, and organic-metal interfaces in devices. The knowledge gained from these studies will be useful to enhance the performance and efficiencies of electronic materials and devices such as light-emitting diodes. The computational materials chemistry group, which will be started under the award, will have a major impact on the education of students in Materials Chemistry.Computational and modeling studies of electronic materials will be carried out in close collaboration with experimental research scientists. These studies will provide theoretical information to optimize functions of electronic materials and devices prepared from them. In addition, these studies will provide the know-how to design and fabricate highly efficient optical devices such as light-emitting diodes at low cost. The computational materials chemistry group will provide training and hands-on experience to students in this emerging field.