Computational Design of Open-Shell Macromolecules for Emerging Optoelectronic Applications

Friday, November 6, 2020


Dr. Neeraj Rai

Dave C. Swalm School of Chemical Engineering and Center for Advanced Vehicular Systems

Mississippi State University

Time: 4:45 PM

Location: Hand 1100

Abstract:  Low-bandgap optoelectronic materials find numerous applications in photovoltaics, sensors, magnetism, and photonics. In principle, with limitless chemical space for carbon-based materials, one can design molecules to meet any target functionality. Here, we highlight our success in designing small molecules and conjugated polymers for novel optoelectronic applications.  I will share our work elucidating the role of diradical character in organic photovoltaics through careful selection of donor-acceptor (DA) moieties. We also find that the control of the topology of DA macromolecule can lead to significantly high polyradical character and global aromaticity. I will conclude the presentation by discussing the realization of stable polymers with triplet ground state that display unique magnetic properties.

Biography: Neeraj Rai is an Associate Professor and holds Ergon, Inc. Distinguished Professorship in the Dave C Swalm School of Chemical Engineering at Mississippi State University. He obtained a bachelor’s degree in Chemical Engineering from Karnataka Regional Engineering College, Surathkal, India. After a short industrial stint in a fertilizer plant (ammonia/urea complex), he pursued his research interests first at the Indian Institute of Science, Bangalore, and later at the University of Minnesota, where he obtained a Ph.D. degree in Chemical Physics in 2009. Subsequently, he performed postdoctoral work at the University of Notre Dame and the University of Delaware. In August 2013, he started as an Assistant Professor in the Dave C. Swalm School of Chemical Engineering at Mississippi State University. He received the US Department of Energy Early Career award in 2017 and the National Science Foundation CAREER award in 2018.


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