Optical Properties of (C2H5C6H4NH2)2ZnBr2 Complex: Experimental and Quantum Chemical Studies

Abstract

This study aims to develop a new type of semiconductor material. In this context, the coordination complex (CH3–CH2–C6H4–NH2)2 ZnBr2 material was subjected to UV–Vis spectroscopy and the dependent theoretical density functional theory (TD-DFT) studies. The optical properties such as optical absorption, bandgap, and molecular orbital energies are determined and discussed. The experimental results and theoretical conclusions appear to be in good agreement. Although we checked that the experimental molecular geometry is predicted correctly using the (TD-DFT) method. The molecular electrostatic potential (MEP) was calculated to predict physicochemical properties. The molecular composition of HOMO–LUMO and their bandgap energies are represented to explain the activity of the title compound. So, the studied material seems to have a semiconductor behavior.