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

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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.