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

巴里D.肯特州立大学的Dunietz获得了化学理论、模型和计算方法项目的支持，该项目旨在开发和实施计算模型，以研究使用有机材料进行太阳能-电能转换所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。 该项目涉及外联活动，旨在让大量高中生参与大学课程，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小组开发并实施计算模型，研究使用有机半导体材料进行太阳能-电能转换的电子转移和传输（ETT）过程。 计算方法解决了模拟电荷转移电子态和耦合到环境的影响，如溶剂化，结合到电极和thenmorphology的有机薄膜的挑战。 建模需要适当的处理的基础状态，耦合到扩展系统，激子产生引起的反应动力学。密度泛函理论和含时密度泛函理论以及分子动力学工具都被用于有机固体晶体的ETT。 该小组调查了相关的光谱研究和物理测量，以基准这种方法，并提供ETT过程的机理见解。最终，这些研究与相关的实验努力相结合，有可能提高有机光伏应用。

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.