CAREER: Elucidating Structures of Charge Traps in Organic Photovoltaic Materials Using Ultrafast 2D IR Spectroelectrochemistry

在这个由化学系实验物理化学项目资助的奖项中，宾夕法尼亚州立大学的John B. Asbury教授将使用二维红外光谱电化学来研究有机电子材料中缺陷的分子结构。当电子或带正电荷的载流子（称为空穴）被困在有机电子材料的缺陷处时，材料的电学功能显着降低。这项由该奖项资助的研究将利用分子振动的动力学及其频率来阐明有机光伏材料中缺陷的结构。特别是，缺陷将被电化学充电，使它们能够用二维红外光谱进行检查。带电缺陷的振动动力学和二维线形将与已知结构指派的中性材料的相应特征进行比较，从而促进缺陷的结构阐明。该方法将用于建立有机光伏材料的结构和电特性与相应缺陷结构和能量分布之间的预测关系。二维红外光谱作为一种检测缺陷的分析工具的发展将通过建立预测的结构-性能关系来影响有机电子学领域。了解这些关系将指导合理设计抵抗或容忍缺陷形成的有机光伏材料，从而开发出功率转换效率大于10%的廉价固态太阳能电池。对带电缺陷的了解也将促进基于有机电子材料的廉价照明和显示技术的发展。该研究计划的跨学科性质将激励研究生和本科生研究人员在超快光谱和材料学科的界面上工作。该教育计划牢牢植根于美国国家科学院关于加强美国科学技术事业的建议。通过让在职高中教师参与该奖项支持的研究项目，以及通过美国教育部的上进数学和科学项目为表现不佳的高中学生开发暑期课程，特别强调了中学科学教育。

In this award funded by the Experimental Physical Chemistry Program of the Division of Chemistry, Professor John B. Asbury of the Pennsylvania State University will use two-dimensional infrared spectroelectrochemistry to study the molecular structures of defects in organic electronic materials. When electrons or positively charged carriers (termed holes) become trapped at defects in organic electronic materials, the electrical functionality of the materials is significantly reduced. The research funded by this award will use the dynamics of molecular vibrations in conjunction with their frequencies to elucidate the structures of defects in organic photovoltaic materials. In particular, defects will be charged electrochemically allowing them to be examined with two-dimensional infrared spectroscopy. The vibrational dynamics and 2D line shapes of charged defects will be compared to the corresponding features of the neutral materials for which structural assignments are known, thus facilitating structural elucidation of the defects. This approach will be used to establish predictive relationships among the structural and electrical characteristics and the corresponding defect structures and energetic distributions in organic photovoltaic materials.The development of two-dimensional infrared spectroscopy as an analytical tool to examine defects will impact the organic electronics field by developing predictive structure-property relationships. Knowledge of these relationships will guide the rational design of organic photovoltaic materials that resist the formation of or are tolerant to defects, leading to the development of inexpensive solid state solar cells with greater than 10% power conversion efficiency. The understanding of charged defects will also facilitate the development of inexpensive lighting and display technologies based on organic electronic materials. The interdisciplinary nature of the research program will stimulate graduate and undergraduate researchers to work at the interface of ultrafast spectroscopy and materials disciplines. The educational plan is firmly rooted in the recommendations of the National Academies for enhancing the science and technology enterprise in the United States. Special emphasis is placed on targeting secondary school science education by involving in-service high school teachers in the research program supported by this award and by developing summer curricula for students from under-performing high schools through the Upward Bound Math and Science program of the U.S. Department of Education.