Collaborative Research: Multifunctional cross-conjugated organic electronic materials.

合作研究：多功能交叉共轭有机电子材料。

• 批准号: 2108824
• 负责人: Aimee Tomlinson
• 金额: $ 14万
• 依托单位: University of North Georgia
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2021
• 资助国家: 美国
• 起止时间: 2021-09-15 至 2025-08-31
• 项目状态: 未结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=2108824&HistoricalAwards=false
• 关键词: Collaborative; Research; Multifunctional; cross; conjugated; Collaborative; Research; Multifunctional; cross; conjugated

With the support of the Macromolecular, Supramolecular and Nanochemistry program in the Division of Chemistry, Drs. Malika Jeffries-EL of Boston University and Aimée Tomlinson of the University of North Georgia are developing tunable organic semiconductors. These carbon-based materials combine the optical and electronic properties of conventional inorganic semiconductors with the processibility of polymers. Thus, they can potentially be used in a wide range of applications such as chemical/optical sensors, displays, and solar cells. In this project, the basic chemical structure of a novel molecule with a cross-like motif will be systematically modified to tailor the resulting electronic properties. Computational methods will first be utilized in order to identify the most promising candidates for synthesis and characterization. Synthetic organic chemistry will then be used to prepare these motifs through a series of well-established transformations. Finally, the resulting systems will be characterized using a variety of sophisticated spectroscopic techniques, concluding with the fabrication of devices. The structure-property correlations that will result from this research have the potential to advance fundamental chemistry knowledge in the field of organic electronics. This award provides new opportunities for undergraduate and graduate student training in materials and computational chemistry, with an emphasis on low-income and/or first-generation students. Additionally, a new Boston University Life Sciences Inclusive Excellence Initiative will be launched which seeks to increase STEM degree attainment for underrepresented groups. This program will provide training of faculty in inclusive excellence, with the aim of boosting retention in STEM majors, and increasing longitudinal outcomes, such as entry into post-secondary programs or employment.This research will combine experimental and theoretical approaches to develop new materials based on a unique class of compounds, cross-conjugated benzo[1,2-d:4,5-d’]bisoxazoles (BBO)s. Cross-conjugation is especially useful for developing organic semiconductors as the arrangement of two orthogonal conjugation paths leads to spatial segregation of the frontier molecular orbitals. As a result, the HOMO (highest occupied molecular orbital) and LUMO (lowest unoccupied molecular orbital) can be modified autonomously. Further strategic positioning of the various (hetero)aromatic rings along the axes of the BBO moiety is expected to enable tuning of the optical and electronic properties of the system through extension of the pi-bond network and through inductive effects from the aryl rings. In this way, it may be possible to tailor cross-conjugated BBOs for use in specific applications including as non-fullerene acceptors in organic photovoltaics, and as blue light-emitters and wide band gap hosts for organic light-emitting diodes (LEDs). This work will be accomplished using a feedback loop that combines theory, synthesis, spectroscopy, and device fabrication to identify and generate new materials. This iterative approach should allow for well-informed access to the target BBOs. Furthermore, the planned structure-property studies have the potential to advance the rational design of new conjugated materials with tunable and predictable optical and electronic properties. This award also will provide new opportunities for undergraduate and graduate student training in materials and computational chemistry, with an emphasis on low-income and/or first-generation students. The PIs will recruit such students through their participation in various activities on their respective campuses.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.

在化学划分部的大分子，超分子和纳米化学计划的支持下。波士顿大学的Malika Jeffries-El和北佐治亚大学的AiméeTomlinson正在开发可调的有机半导体。这些碳基材料结合了常规无机半导体的光学和电子特性和聚合物的处理性。这样，它们可能会用于广泛的应用中，例如化学/光传感器，显示器和太阳能电池。在这个项目中，具有跨样基序的新分子的基本化学结构将被系统地修改以量身定制所得的电子特性。将首先利用计算方法来确定合成和表征的最有希望的候选者。然后，合成有机化学将通过一系列建立的转换来制备这些基序。最后，将使用各种复杂的光谱技术来表征所得系统，并以设备的结构结论。这项研究将导致的结构质质相关性有可能提高有机电子领域的基本化学知识。该奖项为材料和计算化学的本科和研究生培训提供了新的机会，重点是低收入和/或第一代学生。此外，将启动一项新的波士顿大学生活科学包容性卓越倡议，旨在提高代表性不足的群体的STEM学位。 This program will provide training of faculty in inclusive excellence, with the aim of boosting retention in STEM majors, and increasing longitudinal outcomes, such as entry into post-secondary programs or employment.This research will combine experimental and theoretical Approaches to develop new materials based on a unique class of compounds, cross-conjugated benzo[1,2-d:4,5-d’]bisoxazoles (BBO)s.当两个正交共轭路径的排列导致边缘分子轨道的空间分离时，交叉轭对于开发有机半导体特别有用。结果，可以自主修改同型（最高占据分子轨道）和Lumo（最低的无分子轨道）。预计沿BBO部分轴的各种（杂音）芳族环的进一步战略定位有望通过扩展PI键网络和通过芳基环的电感效应来调整系统的光学和电子性能。这样，可以量身定制跨缀合的BBO，以用于特定应用中，包括在有机光伏中作为非富勒烯受体，以及作为有机光发射diodes（LED）的蓝色光发射器和宽带隙宿主。这项工作将使用反馈回路结合结合理论，合成，光谱和设备制造以识别和生成新材料的反馈循环。这种迭代方法应允许对目标BBO的信息良好。此外，计划中的结构 - 特性研究有可能推进具有可调且可预测的光学和电子特性的新共轭材料的合理设计。该奖项还将为材料和计算化学培训的本科和研究生培训提供新的机会，重点是低收入和/或第一代学生。 PI将通过参加各自校园的各种活动来招募这些学生。该奖项反映了NSF的法定任务，并通过使用基金会的知识分子优点和更广泛的影响审查标准来评估被认为是宝贵的支持。