Perovskite-based solar cells and Graphene have shown extensive unique properties. In this work, based on density functional theory, we investigate the structural, electronic, and optical properties considering the relative effect of Graphene/CH3NH3PbI3 multilayer, to use as a solar cell. Calculations were done for different configurations with and without spin–orbit coupling effects. The results showed that fermi energy shifted and degenerated state was unfolded. The existence of Graphene enables the transition to the forbidden state. The density of state results represent that Graphene changes the population dispersion of the valance band and conduction band. Raman and IR spectra showed that the structures do not have permanent dipole moment but are polarizable. These processes occur due to the presence of quantum confinement in Graphene. Based on these results, multilayer nanowires consisting of Graphene and CH3NH3PbI3 repeats one by one due to imposing quantum constraints and the layers’ thickness management to tune the desired properties of Graphene/CH3NH3PbI3 can be considered.
