Theoretical Investigation and Prediction of Promising Organic Molecules for Optical and Electronic Applications

Abstract

In this paper we exhibites a theoretical study using the density functional theory methods of electronic and spectral properties for a family of Oligo(phenylene-ethynylene) OPEs with pyridyl linker groups, with different transport connections para, ortho and meta. so, changing the transport connections from para to meta or ortho not only affects the intensity of the absorption, emission and emission oscillator strength but also leads to a displacement in wavelengths. On the other hand, the results of this paper prove the influne of the constructive and destructive quantum interferences on the transmission coefficient, where the changing from para to meta in the central ring for molecules PPP and MMM, caused the transmission coefficient to drop by two orders of magnitude. so, in this result the junction formation probability (JFP) of molecule OPO in prevent the electronic transport between the molecule and electrodes, which in turn increased the radiative recombination, and the later led to high emission oscillator strength value.