Electronic and optical properties of organic-inorganic (CuII /ReVII)-heterobimetallic L-Arginine complex: Experimental and Computational studies

Abstract

Recently, organic-inorganic hybrid materials have emerged as a new promising class of materials for optoelectronic applications, due to their excellent chemical and physical properties. The novel trans-[Cu(L-Arg)2(ReO4)2] has been studied using density functional theory (DFT), within the generalized gradient approximation (GGA-PBE). The experimental band gap estimated from the Kubelka-Munk function is found to be in good agreement with the calculated band gap found by DFT. The density of states, band structure, density of charge, absorption coefficient, and reflectivity are presented and analyzed in detail. The partial densities of states show that ReO4− ligand in the material plays a crucial role in different properties of the trans-[Cu(L-Arg)2(ReO4)2] material. Moreover, the experimental reflectance is employed to estimate the scattering coefficient using a semi-empirical Kubelka-Munk (K-M) model.