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

研究启动奖为传统黑人学院和大学的初级和中期职业教师提供支持，他们正在建立新的研究项目或重新指导和重建现有的研究项目。期望该奖项有助于提高教师的研究能力和效率，改善所在机构的研究和教学，并使本科生参与研究经验。克拉克亚特兰大大学获得的奖项有可能在几个领域扩大影响。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，并通过有效的设计提高性能。该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。这些技能将使学生在化学、材料、分子建模、计算和数据科学等领域探索就业机会。本项目侧重于纯有机电子材料的高效热激活延迟荧光（TADF）的理论表征。目标是为基于tadf的有机发光二极管（oled）开发新型有机材料。通过使用最先进的理论和计算方法，基于密度泛函理论（DFT）和范围分离的混合泛函，研究小组将研究咔唑基供体-受体化合物作为TADF有机发射器的电子和光学特性。研究小组将发展：(1)在分子水平上对TADF发射体的基本光物理过程进行全面描述；(2)能够准确描述该发射体电子结构的建模协议；(3)构性关系；并为设计新材料和/或选择具有良好定义的性能的现有材料提供理论指导，从而提高设备的性能。因此，该项目将有助于显示器的新材料开发工作，特别是基于tadf的oled。该奖项反映了美国国家科学基金会的法定使命，并通过使用基金会的知识价值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.