DFT and TD-DFT calculation of new aryl cyanomethylene-quinone mono-oximes-based small molecules for organic photovoltaic

Abstract

We calculated electrical characteristics of eight compounds based on aryl-cyano-methylene-quinone mono-oximes using density functional theory (DFT) with base set B3LYP/6-311G (d). Some of theoretical factors, such as energy of HOMO (EHOMO), energy of LUMO (ELUMO), and Gap energy (Egap) are highly relevant in the photovoltaic sector. On the other hand, we investigated our results by determining electronic and spectroscopic properties using TD-DFT and with base set B3LYP/6-311G (d), in order to define the wavelengths of studied molecules, tracing the visible and ultra-violet spectrum, and determine the transition states. The achieved results and developed attributes show that these molecules could be extremely efficient in the renewable energy industry.