HPC² Researchers Report Breakthrough Polymer Study in Science Advances Journal
By Allison Mathews
A Mississippi State Bagley College of Engineering and Swalm School of Chemical Engineering faculty member and graduate student are part of a multi-institutional team that is reporting a breakthrough in advanced materials research.
Neeraj Rai, MSU assistant professor of chemical engineering, along with Md Abdus Sabuj, chemical engineering doctoral student from Bangladesh, are among authors of “A high-spin ground-state donor-acceptor conjugated polymer,” published in a recent issue of Science Advances.
Rai said the team designed a polymer that has a triplet electronic state, or two unpaired electrons, as the ground state and is stable under ambient conditions.
“This is an important breakthrough as most organic molecules and polymers have a singlet electronic state where all electrons are paired—spin-up and spin-down,” Rai said.
He explained that this research is relevant because of a growing need “to design materials that deviate from the traditional chemical bonding paradigm.”
Neeraj Rai, Photo by Beth Wynn.
“If we can design materials with controlled open-shell character, this will revolutionize the field of material science,” Rai said.
The collaborative effort included computational research performed primarily at Mississippi State University’s High Performance Computing Collaboratory.
“The new polymer with strongly correlated electronic structure, very narrow bandgap, intramolecular ferromagnetic coupling, high electrical conductivity, solution processability and robust stability opens access to a broad variety of technologically relevant applications once thought of as beyond the current scope of organic semiconductors,” he said.
Md Abdus Sajuy, Photo by Logan Kirkland.
“For example, these materials exhibit distinct optical, electronic, spin and excited-state properties which have structure and dynamics that can be optimized for applications in organic electronics, spintronics, nonlinear optics, and energy conversion and storage,” Rai said. “High-spin ground states offer new notions of spin manipulation, organic magnetism, quantum functionalities, and interrelated (opto)electronic properties at the forefront of research efforts in diverse fields such as chemistry, materials science, and condensed matter physics. For example, these materials can be used for building data storage devices, solar cells, magento-optical switches, and contrasting agents in nuclear magnetic resonance imaging (MRI).”
Other authors of the research article include A.E. London, J. Tropp N. Eedugurala, B.A. Zhang, X. Gu, and J.D. Azoulay of the University of Southern Mississippi’s School of Polymer Science and Engineering and Center for Optoelectronic Materials and Devices; H. Chen and M.K. Bowman of the University of Alabama’s Department of Chemistry and Biochemistry; M. Saghayezhian of Louisiana State University’s Department of Physics and Astronomy; Y. Liu of Lawrence Berkeley National Laboratory; and B.M. Wong of the University of California, Riverside’s Department of Chemical and Environmental Engineering.
For more about MSU’s Bagley College of Engineering and Swalm School of Chemical Engineering, visit www.bagley.msstate.edu.
MSU is Mississippi’s leading university, available online at www.msstate.edu.