Congratulations to our student Ms.Kimberly Madison for receiving second place award for her poster presentation at the 19-th Southern School on Chemistry and Engineering Conference – University of Delaware, Newark, DE, August 8 & 9, 2019.
We are proud of you!
Indoline Based A Computational Study of the Optoelectronic Properties of the Novel Compound Derived from Adanine Dinucleotide
Kimberly Madison1, Wojciech Kolodziejczyk1,2, Glake Hill1
1. Interdisciplinary Center for Nanotoxicity, Department of Chemistry, Physics, and Atmospheric Sciences, Jackson State University, Jackson, MS-39217, USA
2. Wroclaw Medical University, Department of Physical Chemistry, Wroclaw, Poland
See the Abstract
Abstract: In this study, a novel compound is composed to gain insight on its optoelectronic properties to be used in organic electronics such as, organic field-effect transistors (OFETs), organic light-emitting diodes (OLEDs), and organic photovoltaic devices (OPVs). Density functional theory (DFT) was utilized to optimize all structures along with basis set 6-31+G(d,p). Time-dependent density functional theory was utilized to compute absorption and emission properties. Charge transfer properties were also calculated. The reorganization energy focus on the relaxation energy of a molecule going from the neutral to the charged state and vice versa. The electron affinity and ionization energies were calculated to determine the charge injection barrier of a molecule. Understanding these properties could help determine if this novel compound can be used in the devices listed above.
