Tuning the optoelectronic properties of Metallo-diphenyl-bipyridine coordination chloride complex

Abstract

Studing metal complexes of organic molecules has attracted great attention to explore the mechanisms of charge transfer through organometallic single molecules. In this work, we investigate the optoelectronic properties of diphenyl -bipyridine coordination chloride transition metal complex. By varying the transition metal in the group of Co, Cu, Fe, Mg, Ru and Zn atoms, we demonstrate the ability to manipulate the optical and electronic properties of the system. Density function theory (DFT) calculations with B3LYP functional are used to determine electronic properties of the metallo-molecules, including ionization potential, electronic affinity, energy gap, electronegativity, hardness, softness, and dipole moment. To understand the optical performance of the systems, we consider their absorption spectra in the ultraviolet and infrared regions, in the framework of time-dependent DFT. We argue that the six metallic atoms have the ability to tune the optoelectronic properties of the complex molecules.