Catalyst Project: Quantum-Mechanical Investigation of Structure-Property Relationships in Organic Emitters for Efficient Thermally Activated Delayed Fluorescence (TADF)

研究启动奖为历史悠久的黑人学院和大学的初级和职业生涯中期教师提供支持，这些教师正在建立新的研究计划或重新定向和重建现有的研究计划。预计该奖项有助于进一步提高教师的研究能力和有效性，改善所在机构的研究和教学，并让本科生参与研究经验。授予克拉克·亚特兰大大学的奖项有可能扩大几个领域的影响。使用计算方法来研究发光二极管将导致能够预测这些系统的特性，并通过有效的设计来提高性能。这项研究将为本科生提供一个发展科学研究和计算建模技能的机会。这些技能将允许学生在化学、材料、分子建模、计算和数据科学等领域探索职业机会。本项目专注于高效热激活延迟荧光(TADF)的纯有机电子材料的理论表征。其目标是开发用于TADF基有机发光二极管(OLED)的新型有机材料。通过使用基于密度泛函理论(DFT)的最先进的理论和计算方法，并应用范围分离的杂化泛函，研究小组将研究咔唑类施主-受体化合物作为TADF有机发光体的电子和光学性质。研究小组将开发：(1)在分子水平上全面描述TADF发射体的基本光物理过程；(2)能够准确描述此类发射体电子结构的建模协议；(3)结构-性能关系；并为新材料的设计和/或选择性能定义良好的现有材料提供理论指导，以生产性能更高的器件。因此，该项目将为显示器的新材料开发工作做出贡献，特别是基于TADF的有机发光二极管。该奖项反映了NSF的法定使命，并通过使用基金会的智力优势和更广泛的影响审查标准进行评估，被认为值得支持。

Research Initiation Awards provide support for junior and mid-career faculty at Historically Black Colleges and Universities who are building new research programs or redirecting and rebuilding existing research programs. It is expected that the award helps to further the faculty member's research capability and effectiveness, improve research and teaching at the home institution, and involves undergraduate students in research experiences. The award to Clark Atlanta University has potential to broaden impacts in several areas. The use of computational methods to study light emitting diodes will result in an ability to predict the properties of these systems and increase performance through efficient design. The research will present an opportunity for undergraduate students to develop skills of scientific research and computational modeling. These skills will allow students to explore career opportunities in fields such as chemistry, materials, molecular modeling, computation and data science.This project focuses on the theoretical characterization of purely organic electronic materials for efficient Thermally Activated Delayed Fluorescence (TADF). The goal is to develop novel organic materials for TADF-based Organic Light Emitting Diodes (OLEDs). By using state-of-the-art theoretical and computational methodologies based on Density Functional Theory (DFT) applied with range-separated hybrid functionals, the research team will study the electronic and optical properties of carbazole-based donor-acceptor compounds as TADF organic emitters. The research team will develop: (1) a comprehensive description, at the molecular level, of the fundamental photophysical processes of TADF emitters; (2) a modeling protocol that can accurately describe the electronic structure of such emitters; (3) structure-property relationships; and provide theoretical guidelines for the design of new materials and/or selection of existing materials with well-defined properties leading to devices with improved performances. Thus, this project will contribute to the new materials development effort for displays in particular TADF-based OLEDs.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.