2020 Virtual AIChE Annual Meeting
(150b) Pushing the Frontier of Organic Optoelectronics through Computational Design of Open-Shell Donor-Acceptor Macromolecules
Authors
Neeraj Rai - Presenter, Mississippi State University
Md Abdus Sabuj, Center for Advanced Vehicular Systems
Chandra Sarap, Mississippi State University
Obinna Muoh, Mississippi State University
John D. Teas, Mississippi State University
Cameron Gruich, Mississippi State University
Low-bandgap optoelectronic materials find numerous applications in photovoltaics, sensors, magnetism, and photonics. Due to the limitless chemical space for carbon-based materials, in principle, one can design materials to meet any target functionality. Here, we highlight our success in designing small molecules and conjugated polymers for novel optoelectronic applications. We will share our work elucidating the role of diradical character in organic photovoltaics through careful selection of donor-acceptor (DA) moieties. We also show how control of the topology of DA macromolecule can lead to significantly high polyradical character and global aromaticity. We will conclude the presentation by discussing the realization of stable polymers with triplet ground state that display unique magnetic properties.