Ab Initio Investigation on Interaction of Zig-Zag Graphene Nanoribbon and ZnO Buckyball

The first-principle Density Functional Theory (DFT) approach was used for the optimization of nanostructured ZnO Buckyball (ZnO-B) and Zig-Zag Graphene nanoribbon (Z-Graphene). Different investigations were carried out to study its structural, electronic, and optical properties, for better understanding. Initially, ZnO-B and Z-Graphene structures were investigated separately, and finally, the interaction between the two of them was observed. The acquired Bandgap of ZnO-B and Z-Graphene structure was around 1.5 eV and 0.7 eV, respectively. The detailed study included the observation of structures, bond length, and the density of states, the partial density of states, absorbance, refractive index, and reflectance. This DFT study produced good comparative results with solid-state physics, showing improved electronic and optical properties. The outcomes may be useful for various applications in the field of optoelectronic devices.