Charge transfer, injection and mobility in organic semi-conducting materials: modeling for insight on mechanistic aspects

有机半导体材料中的电荷转移、注入和迁移率：建模以深入了解机械方面

• 批准号: 1362504
• 负责人: Barry Dunietz
• 金额: $ 32.57万
• 依托单位: Kent State University
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2014
• 资助国家: 美国
• 起止时间: 2014-07-15 至 2019-06-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1362504&HistoricalAwards=false
• 关键词: Charge; transfer; injection; mobility; organic

Barry D. Dunietz at Kent State University is supported in an award from the Chemical Theory, Models and Computational Methods program to develop and implement computational models to study electron transfer and transport processes involved in solar-to-electric energy conversion using organic materials. The modeling supports related experimental efforts for synthesizing the materials and fabricating devices with the goal of improving their energy conversion efficiency. The project involves outreach activity that seeks to engage large numbers of high school students in a college-level curriculum and to expose the students to research within the chemistry department. The investigator partners with high schools in the area and collaborates with Kent State University (KSU)-based programs to effectively integrate the young students into the teaching and research activities of the chemistry department.The Dunietz group develops and implements computational models to study electron transfer and transport (ETT) processes involved in solar-to-electric energy conversion using organic semiconducting materials. The computational approach addresses challenges in modeling charge transfer electronic states and the effects of coupling to the environment such as solvation, binding to electrodes and thenmorphology of organic thin films. The modeling requires the appropriate treatment of the underlying states, the coupling to extended systems, and the reaction kinetics induced by exciton generation. Both density functional theory and time-dependent density functional theory are used as well as molecular dynamics tools for ETT through organic solid crystals. The group investigates related spectroscopic studies and physical measurements to benchmark this approach and to provide mechanistic insight into ETT processes. Ultimately the studies combined with related experimental efforts have the potential to improve organic photo-voltaic applications.

肯特州立大学的巴里·D·杜尼茨 (Barry D. Dunietz) 获得了化学理论、模型和计算方法项目的奖项，以开发和实施计算模型来研究使用有机材料的太阳能到电能转换中涉及的电子转移和传输过程。该模型支持合成材料和制造设备的相关实验工作，以提高其能量转换效率。 该项目涉及外展活动，旨在让大量高中生参与大学水平的课程，并让学生接触化学系的研究。研究人员与该地区的高中合作，并与肯特州立大学 (KSU) 的项目合作，有效地将年轻学生融入化学系的教学和研究活动。Dunietz 小组开发并实施了研究电子转移的计算模型和运输（ETT）过程涉及使用有机半导体材料将太阳能转换为电能。 该计算方法解决了电荷转移电子态建模以及与环境耦合的影响（例如溶剂化、与电极的结合以及有机薄膜的形态）方面的挑战。 建模需要对基础态、与扩展系统的耦合以及激子产生引起的反应动力学进行适当的处​​理。密度泛函理论和时间相关密度泛函理论以及分子动力学工具都用于通过有机固体晶体进行 ETT。 该小组研究了相关的光谱研究和物理测量，以对该方法进行基准测试并提供 ETT 过程的机制见解。最终，这些研究与相关实验工作相结合，有可能改善有机光伏应用。