Organic semiconductors offer the potential for mechanically flexible, easy to process, commercially viable, light weight devices. These novel materials however must fulfill strict requirements as to their optical properties. In order to function an efficient solar cell, the semiconducting polymer must possess a relatively small bandgap in order to serve as a high-efficiency electron donor. The development of materials with highly tuned optical properties plays a crucial role in increasing the efficiency of solar energy conversion or selecting the proper color in Organic Light Emitting Diodes. Our group makes use of the XSEDE computational resources offered to us as a part of an NSF grant. A state-of-the-art freely licensed Density Functional Theory ORCA software package is employed on a couple of hundred structures of halogenated polycyclic aromatic hydrocarbons and the optical properties such as the HOMO-LUMO gap are calculated. Undergraduate students submitted over 300 structures to the cluster XSEDE. As a result, a large array of results was harvested and evaluated. At Murray State University, students have the opportunity to learn the basics of the theory behind optical properties of organic molecules. They also correlate a large set of data to numerous molecular descriptors such as the HOMA index, molecular polarizability or the mutual position of the substituent on the aromatic moiety.

Unlocking the electronic genome of halogenated polycyclic aromatic hydrocarbons with undergraduate students

254th National Meeting (2017)

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