NARROW BANDGAP CONJUGATED POLYMERS WITH STRONG CORRELATIONS AND OPEN-SHELL ELECTRONIC STRUCTURES
Abstract
Fundamental research into correlated electron systems, spin manipulation, magnetism, quantum, and interrelated (opto)electronic functionalities are at the forefront of efforts in the creation of new Air Force technologies. This project will develop the fundamental chemistry and physics enabling the development of Pi-conjugated macromolecules with narrow bandgaps, strong correlations, and tunable open-shell configurations (e.g. biradicaloids, diradicals, polyradicals). Systematic approaches, new chemistries, and state-of-the-art predictive capabilities will be applied to precisely control the electronic and structural properties of conjugated polymers in the 1 ? 0.1 eV range. Design rules will be established to generate materials which range in strength of electron correlation and form electronic states that span the entire range from “conventional” closed-shell structures, to biradicaloids (0 < y < 1) with varying amounts of open-shell character, to diradicals (y = 1) in both singlet (S = 0) and triplet (S = 1) spin states with varying energetics. This will enable deeper insight into how the nature of chemical bonding and electron pairing can be controlled, advance electronic structure theory in mid- and large-scale electronically correlated systems, and open new opportunities to modulate the spin structure of conjugated materials. Sophisticated characterization of electronic structure and electromagnetic properties will be applied to connect the electronic structure with emergent optical, electronic, spin, thermal, magnetic, and quantum functionalities. New semiconducting materials and soft matter systems will be generated that exhibit complex and tunable electronic structures, varying magnitudes of intramolecular electron pairing, cooperative electronic properties, controlled spin alignments, competing exotic interactions, and interrelated (opto)electronic functionalities.
Document Details
- Document Type
- DoD Grant Award
- Publication Date
- Aug 12, 2021
- Source ID
- FA95502010353
Entities
People
- Jason D Azoulay
Organizations
- Air Force Office of Scientific Research
- United States Air Force
- University of Southern Mississippi