Synthesis and Theoretical Investigation Using DFT of 2,3-Diphenylquinoxaline Derivatives for Electronic and Photovoltaic Effects

Abstract

Developing effective and low‐cost organic semiconductors is an opportunity for the development of organic solar cells (OPV). Herein, we report the molecular design, synthesis and characterization of two molecules with D–A–D–A configuration: 2-cyano-3-(5-(8-(3,4-ethylenodioxythiophen-5-yl)-2,3-diphenylquinoxalin-5-yl)thiophen-2-yl)acrylic acid (6) and 2-cyano-3-(5-(2,3-diphenyl-8-(thiophen-2-yl)quinoxalin-5-yl)thiophen-2-yl)acrylic acid (7). Moreover, we investigated the structural, theoretical and optical properties. The distribution of HOMO/LUMO orbitals and the values of the ionization potential indicate good semiconducting properties of the compounds and that they can be a bipolar material. Also, the optical study show good absorption in visible light (λabs 380–550 nm). We investigate the theoretical optoelectronic properties of obtained compounds as potential materials for solar cells.

Understanding the Electronic Interactions, Vertical Excitation Analysis, and the Photovoltaic Properties of 5-(2-ethylhexyl)-1,3-di(furan-2-yl)-4H-thieno[3,4-c]pyrrole-4,6-dione

“…Studying highly conjugated systems in order to understand their properties and to improve their energy conversions and hence applicability is crucial in the optical and electronic industries [25][26][27][28]. Density functional theory (DFT) is a very reliable theory for predicting the density of electrons around a molecule thereby enabling easy simulation and prediction of that molecule's reactions and behaviour under certain conditions with high level of accuracy [29][30][31][32][33][34]. DFT and other computational chemistry methods are employed in independent studies of molecules systems or also as a validating study premise for experimentally studied chemical interactions [29,30,34].…”