Organic photovoltaic systems (OPVs) have generated considerable interest from researchers in recent years as materials relevant to harnessing renewable and sustainable sources of solar energy. OPVs are called "organic" because the substances are carbon-based, like the molecules of living things. The great potential of organic materials lies in their lower production costs, greater flexibility and higher optical absorption coefficients than their traditional, inorganic counterparts, such as copper or silicon.
Vikram Kuppa, Ph.D., an assistant professor of chemical and materials engineering at the University of Cincinnati, is conducting molecular dynamics simulations at the Ohio Supercomputer Center to evaluate the behavior of the carbon-based material oligothiophene when applied to a carbon-based substrate of fullerene.
“We seek to probe the effect of the surface, as well as process variables such as temperature, on the behavior of the oligothiophene,” said Kuppa. “The goal is to enable a fundamental understanding of the factors that influence the properties of these hybrid systems, and their role in the transport of electrical charges that are generated in the conjugated polymers upon exposure to sunlight.”
To generate these detailed simulations, Kuppa uses the classical molecular dynamics code LAMMPS, an acronym for Large-scale Atomic/Molecular Massively Parallel Simulator, and OSC’s flagship Glenn Cluster, a 9,500-node IBM 1350 Opteron system.
“The ultimate goal of this research,” Kuppa said, “is to employ molecular dynamics simulations in conjunction with experimental tools to develop cost-effective and efficient materials for energy conversion.”
Project lead: Vikram Kuppa, University of Cincinnati
Research title: Simulation of organic photovoltaic materials
Funding sources: University of Cincinnati