ABSTRACT:

Recently, research in small molecule organic semiconductors have achieved great progress owing to their well-defined structures, easy synthesis and promising optoelectronic properties. Theoretical studies using the Density Functional Theory (DFT) have been developed on small molecules derived from cyclopentadithiophene (CPDT), anthracene and pyridine for using these materials in organic electronic devices such as Organic light-Emitter Diode (OLED), Organic Photovoltaic Solar Cells (OPSC) and nonlinear optical (NLO) applications. This computational investigation can provide a deep understanding of the structure-property relationships of the studied compounds. The effects of electron-withdrawing and electron donor groups on the electronic, optical and charge transfer properties were investigated. The theoretical studies reproduced sufficiently the experimental results with confirm the well methods used for theoretical simulations. The designed molecules have shown their ability to serve as non-linear materials, as luminescent materials for OLEDs based on the electric (I–V) simulations and as donor materials for OSCs based on the Scharber diagram with a PCE that reaches 10 %.

LINK:
https://us02web.zoom.us/j/89855677383?pwd=VXlRSmZNQVFnMlRYdTBPZFVrQmswUT09

Meeting ID: 898 5567 7383
Passcode: 90ZjbH