Toward designing new cyclopentadithiophene-naphthalene derivatives based small molecules for organic electronic applications: A theoretical investigation

Abstract

Recently, research in small molecule organic semiconductors have achieved great progress owing to their well-defined structure, easy synthesis and promising optoelectronic properties. In this work, we report a theoretical study based on two novel cyclopentadithiophene-naphthalene derivatives based small molecules for their potential applications in organic electronic devices such as organic light-emitting diodes (OLEDs) and organic solar cells (OSCs). The effects of electron-withdrawing groups such as fluorine (- F) and cyano (- CN) on the electronic, optical and charge transfer properties were explored using the Density Functional Theory (DFT). This computational investigation can provide a deep understanding of the structure-property relationships of the studied compounds. Our calculations clearly show that these compounds exhibit rigid co-plane skeletal structures. These relevant structures will be successfully employed to design a new photo-luminescent class of materials with low electronic band gap, deep HOMO energy levels, large absorption in the visible range and green-yellow emission. The designed molecules have shown their ability to serve 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 %.