Collaborative research: data-driven design and discovery of tailored cross-conjugated organic electronic materials

The National Science Foundation Division of Chemistry awarded the University of North Georgia $198,660 on September 1, 2026, as a Project Grant under the Mathematical and Physical Sciences program (CFDA 47.049) for collaborative research on data-driven design and discovery of tailored cross-conjugated organic electronic materials.

The research, conducted in partnership with Boston University under the direction of Dr. Malika Jeffries-EL and Dr. Aimée Tomlinson, focuses on systematic exploration of structure-property-morphology relationships in cross-conjugated benzo[1,2-d:4,5-d']bisoxazoles (BBOs). These carbon-based organic semiconductors enable independent tuning of frontier molecular orbital levels through strategic substitution, supporting future applications in energy-efficient displays, solid-state lighting, and solar cells. The project trains undergraduate and graduate students in integrated chemistry and data science techniques applicable to AI-assisted research in both academia and industry, with particular emphasis on extending research opportunities to students in the Appalachian region of Georgia where access to cutting-edge scientific research is limited. Results will be disseminated through peer-reviewed publications, national conference presentations, and industry engagement to encourage high school and college students to pursue careers in science and engineering.

Performance occurs at the University of North Georgia in Dahlonega, Georgia, with a period of performance from September 1, 2026, through August 31, 2029.

Abstract

DR. Malika jeffries-EL of boston university and DR. Aim?e tomlinson of the university of north georgia aim to generate fundamental chemistry knowledge important for informing future design of semiconducting materials for electronics and display applications. This project will focus on a family of molecules with a distinctive cross-shaped structure whose electronic properties can be adjusted with unusual precision. These carbon-based materials, known as organic semiconductors, blend the useful electrical and light-emitting properties of traditional semiconductors with the flexibility and low-cost processing of plastics, making them promising materials for technologies such as energy-efficient displays, solid-state lighting, and solar cells. The project will train undergraduate and graduate students at both institutions in modern techniques that combine chemistry with data science, preparing a workforce equipped for AI-assisted research in academia and industry. The partnership between a major research university and a primarily undergraduate institution located in the appalachian region of georgia will extend these training opportunities to students in an area with limited access to cutting-edge scientific research. Results will be disseminated through publications and presentations at national conferences. Engagement with industry partners and outreach activities will encourage high school and college students to pursue careers in science and engineering. This research will systematically explore the structure?property?morphology relationships in cross-conjugated benzo[1,2-d:4,5-d?]bisoxazoles (bbos). The spatial segregation of frontier molecular orbitals (fmos) in these cruciform systems enables independent tuning of the homo and lumo levels through strategic (hetero)aryl substitution around a central BBO core. The rigid, two-dimensional architecture is also expected to promote favorable solid-state packing and enhanced charge transport. This research employs an iterative loop?computational design, rational synthesis, high-throughput experimentation, optical and electronic characterization, and machine-learning guided optimization?to enable efficient navigation of the vast and largely unexplored (hetero)aryl/BBO chemical space. Device fabrication and testing will validate the predictive models and inform subsequent design cycles. In addition to gaining a better fundamental understanding of the structural factors that govern the electronic and charge transport properties of bbos, this research aims to establish generalizable strategies to accelerate the design and fabrication of wide-bandgap blue emitters for organic light-emitting diodes (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.- subawards are not planned for this award.