Title: Computational Study of Electronic and Nonlinear Optical Properties of (E)-N-(4-(((E)-3-nitrobenzylidene)amino)phenyl)-1-(4-nitrophenyl)methanimine (NAM)

Authors: Nathanael Damilare Ojo, David Abujah Ibrahim, Nnenna Winifred Odozi, Kabir Abidemi Bello, Joshua Oricha Suberu

 

Abstract:

This computational study investigates the electronic and nonlinear optical (NLO) properties of a novel Schiff base compound, (E)-N-(4-(((E)-3-nitrobenzylidene)amino)phenyl)-1-(4-nitrophenyl)methanimine (NAM). The research is motivated by the urgent need for sustainable and cost-effective materials for energy-efficient devices to address climate change. Using Density Functional Theory (DFT) and Time-Dependent DFT (TD-DFT), we analyzed NAM's potential as an alternative to traditional inorganic materials.

 

The results demonstrate that NAM is a promising semiconductor with a high light-harvesting efficiency (LHE) of up to 79%, making it a strong candidate for organic photovoltaic cells (OPVs). Furthermore, NAM exhibits exceptional NLO properties, with a first hyperpolarizability (β) up to 220 times greater than that of urea. These properties make it highly suitable for applications in next-generation telecommunications, optical computing, and flexible electronics like OLEDs. The study concludes that NAM has significant potential for use in modern optoelectronic and photonic technologies, with future work focused on experimental validation of these computational findings.

 

Keywords:

Nonlinear Optics (NLO), Schiff Base, Density Functional Theory (DFT), Organic Photovoltaics (OPV), Solar Energy, Computational Chemistry, Optoelectronics, Semiconductor, Light-Harvesting Efficiency (LHE), Renewable Energy, University of Ibadan.